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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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_70-c81f4b2f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_70-c81f4b2f/inputs/seq.fa: 2 curr_seq: _CCAUGUUGGUAAGGCUGUCUU_ curr_seq: _AAGACAGCCUUACCAACAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUGUUGGUAAGGCUGUCUU chainId: B, chainSeq: AAGACAGCCUUACCAACAUGG 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: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800902 (E_RNA) where: Base-Base interactions energy: -2.466 where: short stacking energy: -2.466 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: 753.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -428.611246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.611246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.649438 (E_RNA) where: Base-Base interactions energy: -319.614 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.521 local terms energy: -116.514110 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -330.401637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.401637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.048620 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.245 local terms energy: -106.473272 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 14.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -351.541564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.541564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322161 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.100 local terms energy: -112.010495 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 9.781 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -368.323576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.323576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556388 (E_RNA) where: Base-Base interactions energy: -266.575 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.155 local terms energy: -108.502414 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -344.962976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.962976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528030 (E_RNA) where: Base-Base interactions energy: -250.773 where: short stacking energy: -88.410 Base-Backbone interact. energy: 0.097 local terms energy: -106.706503 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.879320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.879320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.404981 (E_RNA) where: Base-Base interactions energy: -262.969 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.246 local terms energy: -83.731567 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: 2.512 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -384.067107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.067107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.823312 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.264 local terms energy: -100.215089 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 5.756 (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: 2 Temperature: 1.250000 Total energy: -265.692520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.692520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.055112 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -70.982 Base-Backbone interact. energy: -1.439 local terms energy: -87.857297 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 27.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -297.734502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.734502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121924 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -69.941 Base-Backbone interact. energy: 0.053 local terms energy: -105.868778 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -269.405456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.405456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.604389 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.963 local terms energy: -86.250008 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 22.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -455.281199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.670137 (E_RNA) where: Base-Base interactions energy: -323.483 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.823 local terms energy: -136.363811 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -404.391743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.391743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.861393 (E_RNA) where: Base-Base interactions energy: -282.249 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.334 local terms energy: -130.672542 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.447169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.447169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175757 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -91.753 Base-Backbone interact. energy: 0.087 local terms energy: -105.454469 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -400.974859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.974859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.681967 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.041 local terms energy: -107.035947 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -413.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.115368 (E_RNA) where: Base-Base interactions energy: -312.396 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.025 local terms energy: -109.768660 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -419.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565668 (E_RNA) where: Base-Base interactions energy: -306.899 where: short stacking energy: -107.309 Base-Backbone interact. energy: -1.482 local terms energy: -118.341113 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -387.297609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979089 (E_RNA) where: Base-Base interactions energy: -299.124 where: short stacking energy: -106.455 Base-Backbone interact. energy: 0.337 local terms energy: -96.191788 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -332.450999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.450999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.279166 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.084 local terms energy: -103.853289 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -298.780707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451658 (E_RNA) where: Base-Base interactions energy: -212.086 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.553 local terms energy: -98.160887 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -330.357935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.357935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.278090 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.904 local terms energy: -102.350262 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -481.532527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666277 (E_RNA) where: Base-Base interactions energy: -361.546 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.175 local terms energy: -121.944961 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.381720 (E_RNA) where: Base-Base interactions energy: -316.460 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.753 local terms energy: -112.169315 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 8.956 (S_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: 4 Temperature: 1.000000 Total energy: -416.174824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.174824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612730 (E_RNA) where: Base-Base interactions energy: -311.131 where: short stacking energy: -95.876 Base-Backbone interact. energy: 0.779 local terms energy: -111.261012 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -392.764746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.764746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.019081 (E_RNA) where: Base-Base interactions energy: -293.205 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.201 local terms energy: -102.240369 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -452.652197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.652197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317364 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -118.759 Base-Backbone interact. energy: 0.018 local terms energy: -107.579015 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -393.781967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.020329 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.065 local terms energy: -118.840410 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -473.187852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.834446 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.389 local terms energy: -127.596947 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -443.917648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.917648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928798 (E_RNA) where: Base-Base interactions energy: -328.848 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.598 local terms energy: -119.576379 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -330.015574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.015574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.681961 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -96.358 Base-Backbone interact. energy: -1.867 local terms energy: -109.083690 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -297.811239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.811239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.904949 (E_RNA) where: Base-Base interactions energy: -221.607 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.949 local terms energy: -100.349194 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 25.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -502.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693617 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.351 local terms energy: -135.599228 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -471.569630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.642900 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -113.185 Base-Backbone interact. energy: -1.007 local terms energy: -128.058222 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -417.713443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.713443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.238648 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.362 local terms energy: -122.206843 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 9.525 (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: 5 Temperature: 1.050000 Total energy: -471.857143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853572 (E_RNA) where: Base-Base interactions energy: -349.119 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.178 local terms energy: -125.556293 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -386.427219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.427219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378725 (E_RNA) where: Base-Base interactions energy: -284.695 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.682 local terms energy: -108.038508 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -492.505747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222381 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.180 local terms energy: -131.726610 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -405.427930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.427930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.219494 (E_RNA) where: Base-Base interactions energy: -293.618 where: short stacking energy: -93.358 Base-Backbone interact. energy: 0.698 local terms energy: -117.313272 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -448.129087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.129087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.047081 (E_RNA) where: Base-Base interactions energy: -340.523 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.008 local terms energy: -109.501588 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -352.745029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646129 (E_RNA) where: Base-Base interactions energy: -268.055 where: short stacking energy: -86.898 Base-Backbone interact. energy: -1.194 local terms energy: -95.397457 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 11.901 (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: 5 Temperature: 1.350000 Total energy: -340.657607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.804934 (E_RNA) where: Base-Base interactions energy: -245.674 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.451 local terms energy: -107.680140 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -496.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017395 (E_RNA) where: Base-Base interactions energy: -364.722 where: short stacking energy: -114.560 Base-Backbone interact. energy: -1.345 local terms energy: -132.950602 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -474.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.524414 (E_RNA) where: Base-Base interactions energy: -349.951 where: short stacking energy: -128.748 Base-Backbone interact. energy: 0.063 local terms energy: -129.054984 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -479.533609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.533609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.329011 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.597 local terms energy: -138.180461 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.148552 (E_RNA) where: Base-Base interactions energy: -317.044 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.285 local terms energy: -100.067724 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -504.458968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.994743 (E_RNA) where: Base-Base interactions energy: -373.322 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.661 local terms energy: -137.011484 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -424.876000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.876000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.992478 (E_RNA) where: Base-Base interactions energy: -308.962 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.252 local terms energy: -121.778555 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 6.116 (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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -453.581726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.581726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.632002 (E_RNA) where: Base-Base interactions energy: -338.300 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.013 local terms energy: -121.803735 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -390.070170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.070170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948075 (E_RNA) where: Base-Base interactions energy: -299.830 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.085 local terms energy: -101.032343 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -441.048280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.672516 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.533 local terms energy: -123.250685 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -351.357244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.357244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.708427 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.222 local terms energy: -106.752382 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -489.074026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.785017 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.823 local terms energy: -131.729434 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -513.031712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.469333 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.169 local terms energy: -135.270293 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -488.384889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.384889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.014579 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -132.835 Base-Backbone interact. energy: 0.719 local terms energy: -122.908071 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -508.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.968801 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.266 local terms energy: -114.958547 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -429.885075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.885932 (E_RNA) where: Base-Base interactions energy: -327.612 where: short stacking energy: -113.039 Base-Backbone interact. energy: 0.221 local terms energy: -108.526518 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -463.625966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.625966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106419 (E_RNA) where: Base-Base interactions energy: -346.508 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.126 local terms energy: -120.471706 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 3.480 (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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -453.063586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.063586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892936 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -113.197 Base-Backbone interact. energy: -1.341 local terms energy: -116.122960 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -466.843388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780485 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -121.258 Base-Backbone interact. energy: -1.027 local terms energy: -120.625491 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -410.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.678568 (E_RNA) where: Base-Base interactions energy: -302.832 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.084 local terms energy: -112.762011 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 4.944 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -382.306806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.306806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471911 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.014 local terms energy: -98.439188 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -528.901852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023738 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.311 local terms energy: -138.913182 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 2.122 (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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -482.978020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.978020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.836779 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.390 local terms energy: -118.257041 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -524.376830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143804 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.527 local terms energy: -131.965642 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -494.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.983445 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.333 local terms energy: -131.634017 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -488.641405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.814820 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.573 local terms energy: -137.256288 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -406.989875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.989875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230024 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.472 local terms energy: -112.880863 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -484.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048734 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.195 local terms energy: -144.057590 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -428.069645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315523 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.113 local terms energy: -110.118752 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -396.983968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.983968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.292466 (E_RNA) where: Base-Base interactions energy: -279.492 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.101 local terms energy: -127.699260 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 10.308 (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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -384.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.420755 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -89.450 Base-Backbone interact. energy: 1.624 local terms energy: -99.988082 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -536.166601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548882 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.004 local terms energy: -148.058786 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.382 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -532.257666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443861 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.155 local terms energy: -146.918619 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -486.971230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.971230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563582 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.167 local terms energy: -135.199722 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -506.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414446 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -138.172 Base-Backbone interact. energy: 0.676 local terms energy: -141.285752 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -497.223311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.747695 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.420 local terms energy: -151.686734 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -487.321313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886302 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.952 local terms energy: -125.844309 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -463.906835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.906835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646271 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -128.236 Base-Backbone interact. energy: -0.542 local terms energy: -138.187315 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -446.319183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.678249 (E_RNA) where: Base-Base interactions energy: -327.465 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.123 local terms energy: -123.090104 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 4.359 (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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -412.786385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.786385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.170155 (E_RNA) where: Base-Base interactions energy: -318.580 where: short stacking energy: -118.628 Base-Backbone interact. energy: 0.849 local terms energy: -103.439100 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 8.384 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -387.081225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.664894 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.132 local terms energy: -96.899941 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 8.584 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -541.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198259 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -155.380 Base-Backbone interact. energy: 0.825 local terms energy: -139.118653 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 6.025 (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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -532.727936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432932 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.032 local terms energy: -147.823207 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 6.705 (S_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: 10 Temperature: 1.000000 Total energy: -511.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010580 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.812 local terms energy: -132.206475 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.075 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -478.817791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908465 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -114.954 Base-Backbone interact. energy: 1.198 local terms energy: -134.787466 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -555.291902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422167 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.340 local terms energy: -144.058104 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -516.612784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500904 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -141.584 Base-Backbone interact. energy: 1.267 local terms energy: -137.882982 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -452.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.124283 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -125.060 Base-Backbone interact. energy: 0.605 local terms energy: -126.634993 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -432.294214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.483579 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.445 local terms energy: -110.545240 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -432.484607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.484607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.507883 (E_RNA) where: Base-Base interactions energy: -332.491 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.574 local terms energy: -112.443356 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -376.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948807 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -99.919 Base-Backbone interact. energy: -1.536 local terms energy: -120.398186 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 8.988 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -552.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257428 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.412 local terms energy: -150.861619 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -559.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470993 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -150.779 Base-Backbone interact. energy: -1.150 local terms energy: -156.606771 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -511.067110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097142 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.066 local terms energy: -140.477472 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -583.712341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327674 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.045 local terms energy: -159.096214 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -482.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.927886 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -123.423 Base-Backbone interact. energy: 0.478 local terms energy: -125.265042 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -508.692735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.027916 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -140.679 Base-Backbone interact. energy: 1.284 local terms energy: -136.777332 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -465.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.009841 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -124.331 Base-Backbone interact. energy: 0.729 local terms energy: -123.471191 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -439.878212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.487073 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.221 local terms energy: -118.340923 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -438.644052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.644052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853351 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -126.577 Base-Backbone interact. energy: -0.399 local terms energy: -125.162171 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 11.209 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.929551 (E_RNA) where: Base-Base interactions energy: -292.576 where: short stacking energy: -102.356 Base-Backbone interact. energy: 1.959 local terms energy: -113.312121 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 8.559 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -552.935815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310460 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.851 local terms energy: -150.414507 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 5.375 (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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -568.476567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704539 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.003 local terms energy: -150.971647 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -590.221665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430542 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.197 local terms energy: -157.729411 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -503.369752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.551208 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.004 local terms energy: -129.917231 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -34.347 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -517.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.236985 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.478 local terms energy: -140.879769 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -470.416151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.416151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248799 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -128.948 Base-Backbone interact. energy: 1.245 local terms energy: -118.011557 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -460.972501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.972501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130766 (E_RNA) where: Base-Base interactions energy: -342.580 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.347 local terms energy: -122.203512 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -432.302831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706126 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.796 local terms energy: -115.443824 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 9.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -402.792929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.792929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.175540 (E_RNA) where: Base-Base interactions energy: -293.611 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.683 local terms energy: -124.881870 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -417.546656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.632342 (E_RNA) where: Base-Base interactions energy: -324.408 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.140 local terms energy: -112.084819 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 19.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -549.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325187 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.478 local terms energy: -149.314966 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 5.349 (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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -598.698499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985573 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.006 local terms energy: -166.212483 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -583.422684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762864 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.003 local terms energy: -151.001545 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.117 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: 13 Temperature: 1.050000 Total energy: -519.419706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258854 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -134.855 Base-Backbone interact. energy: 1.638 local terms energy: -146.853187 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.416 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: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -518.859246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.859246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.178663 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -145.175 Base-Backbone interact. energy: -1.888 local terms energy: -146.599059 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.360 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -483.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720771 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -128.598 Base-Backbone interact. energy: -1.240 local terms energy: -134.583374 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -32.542 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -477.517828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.517828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.490852 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.518 local terms energy: -119.000175 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -407.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.128863 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.181 local terms energy: -115.997552 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -404.649380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.573483 (E_RNA) where: Base-Base interactions energy: -296.167 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.175 local terms energy: -117.230996 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 8.924 (S_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: 13 Temperature: 1.350000 Total energy: -406.476341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.476341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.871585 (E_RNA) where: Base-Base interactions energy: -310.416 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.105 local terms energy: -106.426066 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -608.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872207 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.005 local terms energy: -164.702170 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.021330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474611 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -153.540 Base-Backbone interact. energy: 1.564 local terms energy: -143.645803 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -578.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082880 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.579 local terms energy: -159.452744 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -507.986103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212221 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -129.320 Base-Backbone interact. energy: 0.703 local terms energy: -151.534000 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -40.188 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -515.962475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.962475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537501 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -141.488 Base-Backbone interact. energy: -1.117 local terms energy: -135.897246 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.457112 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.005 local terms energy: -120.429836 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 2.221 (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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -496.511854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.511854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439070 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.746 local terms energy: -125.451973 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -415.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.962982 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -105.662 Base-Backbone interact. energy: 0.683 local terms energy: -114.067325 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -440.903330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.856190 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.304 local terms energy: -117.211164 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -350.974515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.367892 (E_RNA) where: Base-Base interactions energy: -260.846 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.758 local terms energy: -104.763772 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -608.925297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231095 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.244 local terms energy: -166.606420 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -592.228222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405698 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.220 local terms energy: -151.284316 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.184 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -532.811508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409885 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.813 local terms energy: -151.626206 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 3.598 (S_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: 15 Temperature: 1.050000 Total energy: -526.913695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218549 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.137 local terms energy: -146.726979 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -508.805101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.805101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280640 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -131.281 Base-Backbone interact. energy: 0.176 local terms energy: -135.444174 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -485.598308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.826251 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.162 local terms energy: -127.286084 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -33.889 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -477.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.518932 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -123.951 Base-Backbone interact. energy: 0.482 local terms energy: -118.709170 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -456.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813307 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.093 local terms energy: -122.404402 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -409.235479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.235479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.969843 (E_RNA) where: Base-Base interactions energy: -304.977 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.439 local terms energy: -111.553708 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -387.847992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.685597 (E_RNA) where: Base-Base interactions energy: -294.045 where: short stacking energy: -110.920 Base-Backbone interact. energy: -1.757 local terms energy: -103.884088 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 11.838 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -599.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317926 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -156.717940 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -584.966236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473942 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.015 local terms energy: -165.992654 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -536.184036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620949 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.161 local terms energy: -139.210129 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -535.754414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830235 (E_RNA) where: Base-Base interactions energy: -388.214 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.707 local terms energy: -148.908967 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -503.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844390 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -132.789 Base-Backbone interact. energy: -1.441 local terms energy: -126.645611 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -491.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577067 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.612 local terms energy: -130.737660 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -36.050 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -474.879947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.991681 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -128.346 Base-Backbone interact. energy: 1.375 local terms energy: -135.116669 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -423.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.877665 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.542 local terms energy: -127.870864 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 7.562 (S_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: 16 Temperature: 1.300000 Total energy: -410.776149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.776149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.843427 (E_RNA) where: Base-Base interactions energy: -297.732 where: short stacking energy: -114.161 Base-Backbone interact. energy: -1.498 local terms energy: -116.613211 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -417.586322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.586322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.666532 (E_RNA) where: Base-Base interactions energy: -306.179 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.686 local terms energy: -115.800882 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -604.733175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010860 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.004 local terms energy: -171.221413 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094934 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.001 local terms energy: -153.036218 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.494 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -521.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769305 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.350 local terms energy: -150.269406 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.366 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.728452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.025046 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -152.515 Base-Backbone interact. energy: 1.148 local terms energy: -135.293227 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -502.881862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701576 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -123.595 Base-Backbone interact. energy: 6.996 local terms energy: -136.409097 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -495.141992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.141992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875146 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.009 local terms energy: -133.018830 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.822 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -466.382093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.382093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153117 (E_RNA) where: Base-Base interactions energy: -341.253 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.048 local terms energy: -129.852982 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -418.995647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.767514 (E_RNA) where: Base-Base interactions energy: -305.260 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.297 local terms energy: -120.210485 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 6.772 (S_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: 17 Temperature: 1.300000 Total energy: -414.243346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.243346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.078863 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.181 local terms energy: -99.308226 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 3.836 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -435.692464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.071336 (E_RNA) where: Base-Base interactions energy: -327.480 where: short stacking energy: -127.072 Base-Backbone interact. energy: 3.155 local terms energy: -116.746108 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 5.379 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -611.855289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.855289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.048461 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.244 local terms energy: -170.453641 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -580.250658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636264 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.002 local terms energy: -153.920415 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -542.249705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550999 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -151.342 Base-Backbone interact. energy: 0.788 local terms energy: -146.194617 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -524.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.495368 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.442 local terms energy: -148.532196 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 5.681 (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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -508.942616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780057 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.013 local terms energy: -140.932634 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -461.147141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.357203 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -125.019 Base-Backbone interact. energy: 0.878 local terms energy: -105.511946 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 2.210 (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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.751978 (E_RNA) where: Base-Base interactions energy: -327.375 where: short stacking energy: -123.265 Base-Backbone interact. energy: 1.604 local terms energy: -130.980740 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -443.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.418887 (E_RNA) where: Base-Base interactions energy: -339.098 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.124 local terms energy: -109.197066 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 4.850 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -431.407442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.368832 (E_RNA) where: Base-Base interactions energy: -316.676 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.430 local terms energy: -121.263480 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -412.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.966816 (E_RNA) where: Base-Base interactions energy: -299.150 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.659 local terms energy: -119.591826 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.181968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748951 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.005 local terms energy: -162.271619 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -579.880061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166578 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.001 local terms energy: -150.013505 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -568.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891206 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.515 local terms energy: -144.629713 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.199041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.108570 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.582 local terms energy: -143.676512 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 1.910 (S_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: -500.551887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538595 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.096 local terms energy: -136.979589 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -454.493648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.493648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357719 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -117.398 Base-Backbone interact. energy: 1.542 local terms energy: -121.175899 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -453.959174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.667538 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.712 local terms energy: -118.370654 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -25.610 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -413.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.628416 (E_RNA) where: Base-Base interactions energy: -320.086 where: short stacking energy: -113.864 Base-Backbone interact. energy: 0.421 local terms energy: -106.963601 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -427.126473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.742665 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -125.929 Base-Backbone interact. energy: 1.637 local terms energy: -120.854160 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -433.723897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.723897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.318534 (E_RNA) where: Base-Base interactions energy: -330.746 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.583 local terms energy: -116.922293 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -609.059717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367988 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.027 local terms energy: -172.641649 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -589.004298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260238 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.575 local terms energy: -150.918319 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.744 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -576.361117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473509 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.333 local terms energy: -155.099409 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -538.170358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.170358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267297 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -150.528 Base-Backbone interact. energy: 0.569 local terms energy: -150.529246 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -501.740723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907532 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.089 local terms energy: -138.066579 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -450.540380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.540380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447390 (E_RNA) where: Base-Base interactions energy: -327.575 where: short stacking energy: -126.673 Base-Backbone interact. energy: -1.105 local terms energy: -130.767302 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -462.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.660510 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -124.937 Base-Backbone interact. energy: 0.468 local terms energy: -118.552916 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 8.882 (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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -427.407230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.407230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.244615 (E_RNA) where: Base-Base interactions energy: -325.938 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.541 local terms energy: -105.765692 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -433.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.429877 (E_RNA) where: Base-Base interactions energy: -327.948 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.465 local terms energy: -109.016766 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 4.061 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -434.163840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.832691 (E_RNA) where: Base-Base interactions energy: -323.414 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.617 local terms energy: -119.071584 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -606.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207715 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.157 local terms energy: -171.910601 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -590.431776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.991388 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.002 local terms energy: -150.958543 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -564.728864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120528 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -155.205 Base-Backbone interact. energy: -1.540 local terms energy: -149.294285 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -45.805 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -512.123326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.123326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.546100 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.063 local terms energy: -141.770293 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -512.409307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685729 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.625 local terms energy: -142.047922 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 6.276 (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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -517.615418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.615418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.014653 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -145.524 Base-Backbone interact. energy: 2.925 local terms energy: -136.920698 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -428.954879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.954879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147096 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.732 local terms energy: -122.522277 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -454.403238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.403238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.439579 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -135.809 Base-Backbone interact. energy: 0.131 local terms energy: -140.316709 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 14.036 (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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -439.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388813 (E_RNA) where: Base-Base interactions energy: -343.834 where: short stacking energy: -126.943 Base-Backbone interact. energy: 0.686 local terms energy: -106.240471 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 9.790 (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: 21 Temperature: 1.350000 Total energy: -441.206362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.206362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491310 (E_RNA) where: Base-Base interactions energy: -335.510 where: short stacking energy: -121.986 Base-Backbone interact. energy: -0.682 local terms energy: -111.299299 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. 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: -594.506690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.506690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895463 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.280 local terms energy: -160.388565 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -604.354576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611123 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.002 local terms energy: -166.005796 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.005 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -572.490897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652888 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.553 local terms energy: -148.044629 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -506.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796348 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.116 local terms energy: -138.415449 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -505.347862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260029 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.271 local terms energy: -134.147254 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 1.912 (S_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: 22 Temperature: 1.150000 Total energy: -499.691296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.691296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631471 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -133.819 Base-Backbone interact. energy: 0.862 local terms energy: -133.716312 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -459.575355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.575355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.861357 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -129.189 Base-Backbone interact. energy: 3.670 local terms energy: -130.183551 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -416.585895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.585895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.282981 (E_RNA) where: Base-Base interactions energy: -317.325 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.649 local terms energy: -104.309115 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 5.697 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -452.905245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712419 (E_RNA) where: Base-Base interactions energy: -328.688 where: short stacking energy: -127.950 Base-Backbone interact. energy: 1.791 local terms energy: -133.815836 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 7.807 (S_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: 22 Temperature: 1.350000 Total energy: -415.226454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.226454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180365 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.325 local terms energy: -99.644272 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. 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: -599.838964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907890 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.000 local terms energy: -160.548793 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.468622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577113 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -167.410543 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -566.620415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908988 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.605 local terms energy: -151.611961 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -44.956 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -525.131076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492804 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -141.879 Base-Backbone interact. energy: 0.884 local terms energy: -139.873616 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.919 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -505.419248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.344863 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -137.056 Base-Backbone interact. energy: 1.452 local terms energy: -131.974576 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -510.070641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.070641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910216 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.518 local terms energy: -135.826527 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.534463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.534463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.081184 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.078 local terms energy: -116.805244 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -459.352053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.352053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405635 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -128.786 Base-Backbone interact. energy: -2.095 local terms energy: -120.816234 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -400.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.055725 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -114.306 Base-Backbone interact. energy: 1.802 local terms energy: -111.550599 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 10.739 (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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -404.664323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.341367 (E_RNA) where: Base-Base interactions energy: -306.060 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.221 local terms energy: -107.060423 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -608.639521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.639521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910678 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.044 local terms energy: -164.425550 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -594.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724650 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.047 local terms energy: -160.804913 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -47.105 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -536.570548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101650 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -141.829 Base-Backbone interact. energy: 0.355 local terms energy: -136.455106 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -563.822949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264976 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.888 local terms energy: -135.582220 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.392 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -521.134145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.134145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569973 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.821 local terms energy: -133.952547 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 4.436 (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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -509.643378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539153 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.115 local terms energy: -135.808797 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -42.348 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -454.570739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.570739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720691 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -126.777 Base-Backbone interact. energy: 3.984 local terms energy: -134.398657 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961155 (E_RNA) where: Base-Base interactions energy: -344.438 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.798 local terms energy: -115.725619 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -417.218403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.218403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.901108 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.577 local terms energy: -97.713025 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 5.683 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -388.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.979070 (E_RNA) where: Base-Base interactions energy: -283.336 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.636 local terms energy: -117.006993 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -606.577656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006239 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.003 local terms energy: -171.329706 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -595.715843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912497 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.240 local terms energy: -163.216594 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.197 (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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -543.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692569 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.272 local terms energy: -148.682221 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.537 (S_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: 25 Temperature: 1.050000 Total energy: -566.152090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468095 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.291 local terms energy: -146.931451 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.749 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -515.324438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.324438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.363622 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.139 local terms energy: -132.277990 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 3.039 (S_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: 25 Temperature: 1.150000 Total energy: -486.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.368391 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -127.612 Base-Backbone interact. energy: 1.133 local terms energy: -135.383017 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -502.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.824916 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.262 local terms energy: -126.637856 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -442.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.926680 (E_RNA) where: Base-Base interactions energy: -321.128 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.079 local terms energy: -126.719925 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -404.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.120542 (E_RNA) where: Base-Base interactions energy: -304.677 where: short stacking energy: -109.542 Base-Backbone interact. energy: 1.797 local terms energy: -109.240526 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 7.466 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -402.466795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.466795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.496670 (E_RNA) where: Base-Base interactions energy: -303.422 where: short stacking energy: -103.367 Base-Backbone interact. energy: 1.492 local terms energy: -105.566429 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -611.968520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.968520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104701 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.616 local terms energy: -163.516349 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -583.442632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556688 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.003 local terms energy: -150.999184 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.157 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -579.573931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815918 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.399 local terms energy: -153.567655 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.270229 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.319 local terms energy: -141.224875 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -484.464070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757227 (E_RNA) where: Base-Base interactions energy: -353.675 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.258 local terms energy: -136.825007 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -497.722596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.722596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468486 (E_RNA) where: Base-Base interactions energy: -368.356 where: short stacking energy: -141.699 Base-Backbone interact. energy: 0.940 local terms energy: -133.052305 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -512.679378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025147 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.329 local terms energy: -126.745415 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -37.964 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -442.937076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.321306 (E_RNA) where: Base-Base interactions energy: -325.178 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.200 local terms energy: -122.943695 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -410.444353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.026364 (E_RNA) where: Base-Base interactions energy: -287.082 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.113 local terms energy: -128.831510 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -359.325755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.325755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.301774 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.151 local terms energy: -99.223417 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -605.072037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323298 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.000 local terms energy: -171.886368 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.092408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262577 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.730 local terms energy: -154.854722 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.518 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -574.114233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708704 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.006 local terms energy: -152.223617 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.513 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -559.358157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729190 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.175 local terms energy: -144.813650 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -493.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330205 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -133.540 Base-Backbone interact. energy: 1.535 local terms energy: -130.531169 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -507.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.738934 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.151 local terms energy: -139.451475 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -524.280683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260725 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.614 local terms energy: -127.390241 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -446.160430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877635 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.157 local terms energy: -132.585513 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -29.811 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -413.392531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.392531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.199668 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -111.341 Base-Backbone interact. energy: 2.035 local terms energy: -119.816216 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -343.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.684184 (E_RNA) where: Base-Base interactions energy: -253.494 where: short stacking energy: -95.888 Base-Backbone interact. energy: 4.025 local terms energy: -108.215105 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 14.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -582.939096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076076 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.625 local terms energy: -147.004195 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -45.289 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -595.206103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405257 (E_RNA) where: Base-Base interactions energy: -443.415 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.210782 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -561.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411962 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -156.720 Base-Backbone interact. energy: 0.753 local terms energy: -144.623089 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -43.431 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -565.453318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641458 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.001 local terms energy: -143.921299 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.316 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -514.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017973 (E_RNA) where: Base-Base interactions energy: -379.525 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.068 local terms energy: -138.424892 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -487.906841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486574 (E_RNA) where: Base-Base interactions energy: -361.657 where: short stacking energy: -134.624 Base-Backbone interact. energy: 1.027 local terms energy: -132.857244 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -525.143408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578474 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.612 local terms energy: -142.256040 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -423.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.674948 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.475 local terms energy: -111.038739 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -378.697531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.668889 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -114.658 Base-Backbone interact. energy: 1.470 local terms energy: -96.920298 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 10.971 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.977285 (E_RNA) where: Base-Base interactions energy: -285.586 where: short stacking energy: -99.781 Base-Backbone interact. energy: -0.186 local terms energy: -123.204919 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 5.742 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.055289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127524 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.233 local terms energy: -152.001733 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -591.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083416 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.013 local terms energy: -161.990363 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.995 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -566.935530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191773 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -161.061 Base-Backbone interact. energy: 2.198 local terms energy: -157.065502 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -40.255 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -575.098423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464925 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.015 local terms energy: -153.169412 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.231 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -514.636978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.181708 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.571 local terms energy: -122.275651 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -531.215222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.215222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885961 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.437 local terms energy: -140.992431 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -480.331848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.331848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.645797 (E_RNA) where: Base-Base interactions energy: -361.335 where: short stacking energy: -135.949 Base-Backbone interact. energy: 0.216 local terms energy: -124.526084 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 5.314 (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: 29 Temperature: 1.250000 Total energy: -376.927554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.927554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476599 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -102.353 Base-Backbone interact. energy: 0.741 local terms energy: -113.295373 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -432.624156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.278341 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.096 local terms energy: -128.035452 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -379.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717132 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.258 local terms energy: -113.030155 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -606.237416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541597 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.042 local terms energy: -161.640305 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -589.285736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556438 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.311 local terms energy: -159.383623 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -580.249697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400072 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -145.519801 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.311 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -565.491858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104900 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.249 local terms energy: -151.823058 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -535.479940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560831 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.436 local terms energy: -147.233159 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 3.081 (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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -505.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964416 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -130.855 Base-Backbone interact. energy: 0.308 local terms energy: -141.550452 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.629 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -479.720972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589463 (E_RNA) where: Base-Base interactions energy: -351.519 where: short stacking energy: -134.088 Base-Backbone interact. energy: 0.567 local terms energy: -133.637584 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 4.868 (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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -392.411751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.711327 (E_RNA) where: Base-Base interactions energy: -285.427 where: short stacking energy: -116.798 Base-Backbone interact. energy: -1.557 local terms energy: -118.727624 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -416.602248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.718604 (E_RNA) where: Base-Base interactions energy: -309.592 where: short stacking energy: -103.403 Base-Backbone interact. energy: 1.055 local terms energy: -113.181932 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -403.881321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.881321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.266114 (E_RNA) where: Base-Base interactions energy: -295.799 where: short stacking energy: -108.319 Base-Backbone interact. energy: 0.418 local terms energy: -116.885375 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -603.168862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413731 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.003 local terms energy: -166.186842 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -603.326874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462834 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.001 local terms energy: -159.532448 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.656 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -569.031121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.031121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366476 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -154.904 Base-Backbone interact. energy: -1.195 local terms energy: -153.362606 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -573.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421080 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.103 local terms energy: -157.549980 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -543.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874904 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.232 local terms energy: -140.917715 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.297 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -511.611044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.611044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.246487 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -143.048 Base-Backbone interact. energy: 6.341 local terms energy: -130.242617 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.021 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -466.630051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.878149 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -127.281 Base-Backbone interact. energy: 2.055 local terms energy: -122.245657 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -415.577051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.510093 (E_RNA) where: Base-Base interactions energy: -313.300 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.377 local terms energy: -105.832754 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -377.455789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.455789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.491104 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -108.389 Base-Backbone interact. energy: 1.475 local terms energy: -95.676830 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 12.035 (S_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: 31 Temperature: 1.350000 Total energy: -433.734819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.734819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.431107 (E_RNA) where: Base-Base interactions energy: -329.464 where: short stacking energy: -116.337 Base-Backbone interact. energy: 0.679 local terms energy: -110.646409 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -610.112866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407132 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.006 local terms energy: -164.142395 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.426 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -595.129083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606203 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.000 local terms energy: -165.757757 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -571.362228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857330 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.038 local terms energy: -154.511951 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -558.377314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661108 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.455 local terms energy: -143.415967 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -517.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.117878 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.002 local terms energy: -135.702900 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -523.017946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.017946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160559 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.204 local terms energy: -131.036019 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -468.123141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.123141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753750 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.182 local terms energy: -112.529000 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 10.631 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -434.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827245 (E_RNA) where: Base-Base interactions energy: -319.169 where: short stacking energy: -111.610 Base-Backbone interact. energy: 0.544 local terms energy: -123.202153 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -28.713 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -448.657200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.657200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078493 (E_RNA) where: Base-Base interactions energy: -320.667 where: short stacking energy: -110.551 Base-Backbone interact. energy: 1.097 local terms energy: -132.163416 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -367.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807918 (E_RNA) where: Base-Base interactions energy: -263.887 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.754 local terms energy: -108.166651 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.938147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.055771 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.042 local terms energy: -164.941888 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -572.759731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010454 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.359 local terms energy: -155.456690 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -39.272 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -597.698797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.698797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820139 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.000 local terms energy: -160.970768 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -564.446497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671413 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.349 local terms energy: -152.462496 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -515.944919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477419 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.955 local terms energy: -129.968690 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -522.782204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.782204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612154 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -144.021 Base-Backbone interact. energy: 1.100 local terms energy: -127.169192 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -487.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024573 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.022 local terms energy: -127.590363 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -36.223 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -439.618078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.618078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.678326 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -112.677 Base-Backbone interact. energy: 1.857 local terms energy: -116.777845 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -412.236062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.236062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.656549 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.277 local terms energy: -113.571362 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -374.545396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.545396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289812 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -109.433 Base-Backbone interact. energy: 9.392 local terms energy: -114.124132 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -604.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882006 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.001 local terms energy: -162.512220 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -573.622371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.622371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994873 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.072 local terms energy: -152.374101 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -593.803461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028719 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.045 local terms energy: -156.464243 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.166 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -569.473991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539924 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.736 local terms energy: -140.283822 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.546271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490866 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.322 local terms energy: -129.011279 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -501.214248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592245 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.296 local terms energy: -123.659758 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 3.378 (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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -477.838008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.838008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600372 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.299 local terms energy: -111.663888 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -447.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.794236 (E_RNA) where: Base-Base interactions energy: -324.720 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.515 local terms energy: -123.559492 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -32.088 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -411.877624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.877624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588537 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -111.825 Base-Backbone interact. energy: -1.380 local terms energy: -99.733124 where: bonds (distance) C4'-P energy: -6.403 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 3.711 (S_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: 34 Temperature: 1.350000 Total energy: -385.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117274 (E_RNA) where: Base-Base interactions energy: -276.455 where: short stacking energy: -97.395 Base-Backbone interact. energy: 4.539 local terms energy: -119.201360 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 5.852 (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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -609.914671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000609 (E_RNA) where: Base-Base interactions energy: -449.034 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.004 local terms energy: -160.962374 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.465 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -607.695067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706799 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.122 local terms energy: -159.732588 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.012 (S_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: -561.100386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531591 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -156.870 Base-Backbone interact. energy: 1.195 local terms energy: -145.576675 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -547.628397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683613 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.383 local terms energy: -131.047323 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -570.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960628 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.367 local terms energy: -153.847006 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -487.361169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.361169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782513 (E_RNA) where: Base-Base interactions energy: -365.446 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.100 local terms energy: -124.236993 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.298 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -474.477955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.626986 (E_RNA) where: Base-Base interactions energy: -344.139 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.375 local terms energy: -131.113240 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -467.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.002675 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.427 local terms energy: -113.216240 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -30.566 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: 35 Temperature: 1.300000 Total energy: -417.791942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.022946 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.665 local terms energy: -114.122781 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -388.161267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.411557 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.256 local terms energy: -97.934011 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -598.989994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067280 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.002 local terms energy: -156.962121 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -601.431158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626679 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.002 local terms energy: -165.716357 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -555.161542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537467 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -155.422 Base-Backbone interact. energy: 0.136 local terms energy: -144.160437 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -40.236 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -544.182631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262025 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -150.352 Base-Backbone interact. energy: 0.203 local terms energy: -134.423109 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.484 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -568.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858778 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.762 local terms energy: -155.289292 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -496.578117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.734309 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -139.175 Base-Backbone interact. energy: 2.160 local terms energy: -124.788295 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 3.156 (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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.208574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.121773 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -127.450 Base-Backbone interact. energy: 0.064 local terms energy: -129.395093 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -39.677 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -470.435532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.435532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903528 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -131.349 Base-Backbone interact. energy: 5.453 local terms energy: -124.137579 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -34.780 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -402.552364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.552364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604971 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -95.706 Base-Backbone interact. energy: -1.181 local terms energy: -114.406289 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 3.053 (S_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: 36 Temperature: 1.350000 Total energy: -395.351642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.884489 (E_RNA) where: Base-Base interactions energy: -294.685 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.856 local terms energy: -106.343570 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -604.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.848976 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.042 local terms energy: -157.754349 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -597.833665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239202 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.042 local terms energy: -164.098548 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.373 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -553.786756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788064 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.163 local terms energy: -141.270159 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.520 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -567.239836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627793 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.286 local terms energy: -145.301080 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -551.347034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381113 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.530 local terms energy: -143.402469 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -501.928052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972003 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -135.427 Base-Backbone interact. energy: -1.338 local terms energy: -134.095205 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.623387 (E_RNA) where: Base-Base interactions energy: -358.280 where: short stacking energy: -124.096 Base-Backbone interact. energy: 0.195 local terms energy: -118.538021 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -477.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442308 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -125.529 Base-Backbone interact. energy: 0.243 local terms energy: -124.588863 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.937 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -406.611292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.187057 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.568 local terms energy: -117.279932 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -489.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062358 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -136.331 Base-Backbone interact. energy: 0.178 local terms energy: -122.440581 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -602.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177820 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.000 local terms energy: -160.000624 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -597.008562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146193 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.719384 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.830 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -579.934696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210989 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.261 local terms energy: -151.667308 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -554.026071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421359 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -148.831 Base-Backbone interact. energy: 0.851 local terms energy: -146.566196 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -540.443966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005835 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.380 local terms energy: -134.251195 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -496.490978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.490978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858080 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -139.254 Base-Backbone interact. energy: 2.632 local terms energy: -131.834015 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -502.787461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944464 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.197 local terms energy: -136.245308 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -471.670475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.670475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921625 (E_RNA) where: Base-Base interactions energy: -362.347 where: short stacking energy: -132.477 Base-Backbone interact. energy: 2.413 local terms energy: -115.987665 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -506.681784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.681784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347505 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -143.229 Base-Backbone interact. energy: 1.822 local terms energy: -128.038959 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -397.227743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.230568 (E_RNA) where: Base-Base interactions energy: -303.890 where: short stacking energy: -101.394 Base-Backbone interact. energy: 4.127 local terms energy: -99.467546 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -600.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464175 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.630 local terms energy: -161.764936 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.814 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -574.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646810 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -157.927 Base-Backbone interact. energy: 1.520 local terms energy: -149.147948 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.451493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704390 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.486 local terms energy: -157.917763 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -554.102497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255234 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.365 local terms energy: -142.910585 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.153 (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: 39 Temperature: 1.100000 Total energy: -561.627021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009546 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.188 local terms energy: -143.794884 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -504.839349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.839349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.040693 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.203 local terms energy: -124.573386 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301551 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.595 local terms energy: -127.340886 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -501.672929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362039 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -138.065 Base-Backbone interact. energy: 0.118 local terms energy: -126.495010 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -466.370923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.771943 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.646 local terms energy: -101.923876 where: bonds (distance) C4'-P energy: -4.858 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 2.401 (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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -397.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.461555 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -97.279 Base-Backbone interact. energy: 5.971 local terms energy: -120.275081 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 10.904 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -586.127981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325561 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -160.610 Base-Backbone interact. energy: 1.617 local terms energy: -154.155018 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -596.515867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902895 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -158.284465 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -543.641144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308029 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.190 local terms energy: -137.800665 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -586.927662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391081 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.289 local terms energy: -154.229974 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -552.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971045 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.223 local terms energy: -145.555432 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -42.793 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -506.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903076 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.463 local terms energy: -138.357761 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.476177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.328188 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -136.891 Base-Backbone interact. energy: 2.575 local terms energy: -140.356415 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -40.034 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -471.798020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.303988 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -134.320 Base-Backbone interact. energy: 2.366 local terms energy: -119.814699 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 5.506 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -461.822554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.822554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330258 (E_RNA) where: Base-Base interactions energy: -341.393 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.456 local terms energy: -129.481826 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -377.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.821586 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -90.448 Base-Backbone interact. energy: 1.110 local terms energy: -116.481767 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -25.075 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: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -587.428466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550349 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.656 local terms energy: -149.474353 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -41.063 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: 41 Temperature: 0.950000 Total energy: -593.498400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789796 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.435 local terms energy: -155.810730 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -52.725 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -557.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.992179 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.659 local terms energy: -147.545162 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -551.967685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471700 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -149.891 Base-Backbone interact. energy: 0.075 local terms energy: -139.056353 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -41.592 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -582.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273849 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.086 local terms energy: -147.110743 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -528.709225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565157 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.902 local terms energy: -135.311220 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -516.516353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.262844 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -148.155 Base-Backbone interact. energy: 1.673 local terms energy: -134.424768 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -460.969300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892590 (E_RNA) where: Base-Base interactions energy: -341.237 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.033 local terms energy: -122.622463 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 2.923 (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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -470.110043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131390 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.093 local terms energy: -130.497837 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 9.021 (S_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: 41 Temperature: 1.350000 Total energy: -381.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756611 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -106.547 Base-Backbone interact. energy: 0.170 local terms energy: -98.214715 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -607.945645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.945645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067049 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.576 local terms energy: -162.793368 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.630859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196701 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.786 local terms energy: -154.521257 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.559 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -555.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520153 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.268 local terms energy: -146.795597 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -551.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044988 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -142.974 Base-Backbone interact. energy: 0.826 local terms energy: -143.956536 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -582.425009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553176 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.001 local terms energy: -142.921442 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.699 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -520.410092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.507733 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.572 local terms energy: -140.936575 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -491.436875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.436875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888377 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.095 local terms energy: -136.758887 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.120 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -497.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032450 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.066 local terms energy: -141.086800 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -428.215417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.215417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.104481 (E_RNA) where: Base-Base interactions energy: -306.657 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.298 local terms energy: -128.149934 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -395.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.466546 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -116.476 Base-Backbone interact. energy: 3.208 local terms energy: -94.639170 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. 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: -605.029804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405463 (E_RNA) where: Base-Base interactions energy: -448.537 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.002 local terms energy: -156.866648 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -566.897215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081048 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.343 local terms energy: -152.904199 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 3.184 (S_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: 43 Temperature: 1.000000 Total energy: -570.702538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997116 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.517 local terms energy: -148.507023 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -43.078 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -583.369849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745588 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.000 local terms energy: -153.988238 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -557.739957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194513 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -151.945 Base-Backbone interact. energy: 1.462 local terms energy: -145.819897 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -523.914083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.914083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611641 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -154.034 Base-Backbone interact. energy: 4.442 local terms energy: -136.709254 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -36.744 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -491.534753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971849 (E_RNA) where: Base-Base interactions energy: -366.285 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.680 local terms energy: -129.006813 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -494.252306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.252306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940924 (E_RNA) where: Base-Base interactions energy: -379.493 where: short stacking energy: -135.244 Base-Backbone interact. energy: 0.052 local terms energy: -115.920585 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -428.924461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.924461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.600113 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.495 local terms energy: -119.021366 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 6.676 (S_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: -387.000044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.427253 (E_RNA) where: Base-Base interactions energy: -284.950 where: short stacking energy: -110.285 Base-Backbone interact. energy: -1.396 local terms energy: -112.081890 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 11.427 (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: 44 Temperature: 0.900000 Total energy: -606.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307398 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.289 local terms energy: -171.659652 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -560.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176534 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.552 local terms energy: -155.251366 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 3.079 (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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -597.085908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172193 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.006 local terms energy: -155.001986 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.785 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -558.789441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009349 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -155.484 Base-Backbone interact. energy: 2.755 local terms energy: -150.470498 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -44.266 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -532.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731236 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -145.843 Base-Backbone interact. energy: -1.181 local terms energy: -138.569843 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -38.352 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -538.568048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798498 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.050 local terms energy: -131.553926 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -509.699171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.699171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956125 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -138.519 Base-Backbone interact. energy: 1.101 local terms energy: -131.815827 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -38.864 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -486.024771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.024771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.727609 (E_RNA) where: Base-Base interactions energy: -367.544 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.148 local terms energy: -122.035035 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -413.284857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511248 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -104.031 Base-Backbone interact. energy: 1.669 local terms energy: -108.970418 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -416.095763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.414755 (E_RNA) where: Base-Base interactions energy: -296.998 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.754 local terms energy: -122.662476 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -31.794 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -611.236361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.236361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.371390 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.042 local terms energy: -172.142046 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.562 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -601.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686822 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.001 local terms energy: -161.797371 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -565.133775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427723 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.212 local terms energy: -146.106250 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -568.211443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662861 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.464 local terms energy: -145.111952 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.080 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -535.775016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324408 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.093 local terms energy: -140.412537 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -541.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506802 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.391 local terms energy: -135.915756 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -41.821 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -511.187249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.187249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310650 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.183 local terms energy: -130.672686 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -484.631639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651081 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -131.124 Base-Backbone interact. energy: 2.754 local terms energy: -125.675380 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -407.977488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.977488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.158315 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -113.313 Base-Backbone interact. energy: 2.074 local terms energy: -100.025566 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 3.181 (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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -416.624800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.624800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680755 (E_RNA) where: Base-Base interactions energy: -301.882 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.849 local terms energy: -119.949375 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.789165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043977 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.001 local terms energy: -164.215351 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -598.988796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238089 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.000 local terms energy: -165.112163 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.570475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805603 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.389 local terms energy: -153.738890 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.020 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -549.239567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298305 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -148.987 Base-Backbone interact. energy: 0.923 local terms energy: -136.996305 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -43.759 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -551.090845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693895 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.031 local terms energy: -140.876699 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -521.334486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508465 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -137.537 Base-Backbone interact. energy: 5.367 local terms energy: -144.749162 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 3.174 (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: 46 Temperature: 1.200000 Total energy: -521.777660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489938 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -141.256 Base-Backbone interact. energy: -1.130 local terms energy: -131.382962 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -476.779703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.779703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843231 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -122.665 Base-Backbone interact. energy: 0.335 local terms energy: -129.323236 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 4.064 (S_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: 46 Temperature: 1.300000 Total energy: -411.013508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.013508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152043 (E_RNA) where: Base-Base interactions energy: -301.483 where: short stacking energy: -108.887 Base-Backbone interact. energy: -0.207 local terms energy: -119.461951 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 10.139 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -409.014191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.014191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655778 (E_RNA) where: Base-Base interactions energy: -296.796 where: short stacking energy: -110.466 Base-Backbone interact. energy: -1.363 local terms energy: -116.497100 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -28.855 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -605.436803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682411 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.003 local terms energy: -163.532397 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519515 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.004 local terms energy: -160.810515 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.403 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -572.137371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324178 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.391 local terms energy: -155.339570 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -45.064 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -561.489575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060662 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -153.414 Base-Backbone interact. energy: 1.853 local terms energy: -148.200466 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -529.882233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339435 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.531 local terms energy: -125.836032 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 4.457 (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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -515.239626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.239626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711046 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -136.281 Base-Backbone interact. energy: 6.555 local terms energy: -136.259958 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -529.787635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.787635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.266752 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -137.713 Base-Backbone interact. energy: 0.219 local terms energy: -145.224001 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166326 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.051 local terms energy: -129.944100 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 3.229 (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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -425.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.542812 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -103.674 Base-Backbone interact. energy: 0.900 local terms energy: -114.118007 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -404.955230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.955230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.304656 (E_RNA) where: Base-Base interactions energy: -301.244 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.494 local terms energy: -110.566153 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. 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: -612.330122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481056 (E_RNA) where: Base-Base interactions energy: -446.253 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.042 local terms energy: -166.186054 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.348797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811344 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.042 local terms energy: -170.047056 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.001 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -566.296305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670500 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.444 local terms energy: -149.051255 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.184 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -562.361912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738222 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.091 local terms energy: -140.693731 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -531.453949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362458 (E_RNA) where: Base-Base interactions energy: -386.829 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.574 local terms energy: -146.958850 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.786 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -524.747527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.747527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856458 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.542 local terms energy: -134.866137 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -515.000096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.734031 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -146.452 Base-Backbone interact. energy: 1.905 local terms energy: -122.214946 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -37.010 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -480.568192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.414408 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -133.360 Base-Backbone interact. energy: 0.697 local terms energy: -126.102937 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 4.846 (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: 48 Temperature: 1.300000 Total energy: -419.606369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.606369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.670649 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -124.500 Base-Backbone interact. energy: 5.721 local terms energy: -100.418757 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 5.064 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -397.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664687 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.914 local terms energy: -112.074717 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 7.427 (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: 49 Temperature: 0.900000 Total energy: -611.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783058 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.000 local terms energy: -166.813754 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.714 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -579.145325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923754 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -157.448 Base-Backbone interact. energy: -1.234 local terms energy: -151.941850 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.875 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -595.597099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737299 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.000 local terms energy: -160.983726 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -566.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313239 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -150.419 Base-Backbone interact. energy: 2.417 local terms energy: -160.946519 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.018 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185207 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.424 local terms energy: -140.640204 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -520.750104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514903 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.233 local terms energy: -130.125833 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -512.379318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040417 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.438 local terms energy: -126.226504 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -477.298978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.298978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318416 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.901 local terms energy: -127.805575 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.019 (S_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: 49 Temperature: 1.300000 Total energy: -404.728462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.728462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.405601 (E_RNA) where: Base-Base interactions energy: -303.144 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.268 local terms energy: -111.993910 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 10.677 (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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -396.753411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751131 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -111.495 Base-Backbone interact. energy: 3.971 local terms energy: -88.272115 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -20.441 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284561 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.002 local terms energy: -160.556085 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.186 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.107903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254369 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.433 local terms energy: -140.857648 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -598.987465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107287 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.000 local terms energy: -165.662426 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.170817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746853 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -153.311 Base-Backbone interact. energy: 0.867 local terms energy: -147.684285 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -43.203 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: 50 Temperature: 1.100000 Total energy: -530.809990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.809990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039178 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -137.927 Base-Backbone interact. energy: 0.449 local terms energy: -135.547453 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -508.338961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.338961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231667 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -138.138 Base-Backbone interact. energy: 2.509 local terms energy: -128.990023 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -516.305848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.305848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617780 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.324 local terms energy: -129.713991 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -487.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.529118 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.519 local terms energy: -118.553673 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -31.933 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: 50 Temperature: 1.300000 Total energy: -426.291185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.291185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.524045 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -117.723 Base-Backbone interact. energy: 0.762 local terms energy: -91.062833 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 4.233 (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: 50 Temperature: 1.350000 Total energy: -407.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.395133 (E_RNA) where: Base-Base interactions energy: -312.155 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.419 local terms energy: -103.820974 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 8.787 (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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -603.640654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790330 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.122 local terms energy: -165.477226 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -610.313390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.753504 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.005 local terms energy: -168.703274 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -52.388 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -564.928654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354346 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.686 local terms energy: -154.120129 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -538.601029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.601029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707197 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.181 local terms energy: -138.690908 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.558 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -552.170522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670812 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.500 local terms energy: -135.405287 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -515.279120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915113 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -139.998 Base-Backbone interact. energy: 0.749 local terms energy: -134.098871 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -521.854625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.854625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.661031 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.213 local terms energy: -133.272003 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -471.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381029 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.350 local terms energy: -108.937177 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -421.473251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.550248 (E_RNA) where: Base-Base interactions energy: -323.603 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.939 local terms energy: -102.007965 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -28.203 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -429.622619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.317076 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -113.021 Base-Backbone interact. energy: 2.088 local terms energy: -115.499196 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -606.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387824 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.830 local terms energy: -168.345390 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.844927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277279 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.003 local terms energy: -165.124391 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -570.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137112 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.326 local terms energy: -147.660126 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -47.141 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -541.695596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665292 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -144.059 Base-Backbone interact. energy: 0.245 local terms energy: -148.951311 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -552.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599032 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.204 local terms energy: -136.428111 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -521.452097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.452097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510854 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -148.958 Base-Backbone interact. energy: 1.105 local terms energy: -128.543434 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -34.107 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -504.926998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179908 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -136.502 Base-Backbone interact. energy: 1.366 local terms energy: -139.762126 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -468.766739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.766739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544052 (E_RNA) where: Base-Base interactions energy: -346.768 where: short stacking energy: -118.947 Base-Backbone interact. energy: 0.725 local terms energy: -126.501049 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -424.687415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.687415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.243745 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -114.147 Base-Backbone interact. energy: 0.118 local terms energy: -107.579595 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -401.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.310094 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.413 local terms energy: -105.631255 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -609.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093632 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.289 local terms energy: -166.654219 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -49.074 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.778834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185997 (E_RNA) where: Base-Base interactions energy: -436.740 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.041 local terms energy: -164.404583 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -571.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873093 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.308 local terms energy: -154.240095 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -577.974472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191656 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.001 local terms energy: -148.149317 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -538.494128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957515 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.408 local terms energy: -136.166450 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.029 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -528.255214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913964 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.325 local terms energy: -139.204240 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.552 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -502.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.130360 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -140.882 Base-Backbone interact. energy: -1.195 local terms energy: -132.469558 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -480.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.783962 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -130.233 Base-Backbone interact. energy: 5.493 local terms energy: -120.898811 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -31.416 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -425.833235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403428 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.506 local terms energy: -111.639426 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -404.732814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.732814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.865335 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.987 local terms energy: -124.017707 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -605.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796172 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.002 local terms energy: -169.021786 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498276 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.004 local terms energy: -158.981843 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -596.382744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575167 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.003 local terms energy: -150.046052 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -566.088130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393852 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.324 local terms energy: -149.823774 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.499992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.075071 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.197 local terms energy: -133.516394 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.399019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.399019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149478 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -144.795 Base-Backbone interact. energy: 0.786 local terms energy: -126.476872 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.010003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281842 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.445 local terms energy: -132.450115 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.909 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -482.642442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.642442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645801 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -131.952 Base-Backbone interact. energy: 4.888 local terms energy: -140.731304 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 11.003 (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: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -401.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.899155 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -110.268 Base-Backbone interact. energy: 5.659 local terms energy: -105.793060 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -413.086967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.758931 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -110.257 Base-Backbone interact. energy: 2.885 local terms energy: -113.351661 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. 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: -608.350824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553050 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.122 local terms energy: -170.311147 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.893 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: 55 Temperature: 0.950000 Total energy: -598.027225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134094 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.044 local terms energy: -161.716340 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -593.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351115 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.003 local terms energy: -157.692929 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.260 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -558.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820783 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.360 local terms energy: -149.180741 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810170 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -141.363 Base-Backbone interact. energy: 2.457 local terms energy: -129.188436 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -510.702733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.702733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798677 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -142.717 Base-Backbone interact. energy: -1.206 local terms energy: -123.981891 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.040 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -518.523416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238532 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.729 local terms energy: -128.231997 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -38.813 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -479.964896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213434 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.144 local terms energy: -127.199912 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 8.249 (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: 55 Temperature: 1.300000 Total energy: -421.463902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223709 (E_RNA) where: Base-Base interactions energy: -310.093 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.226 local terms energy: -115.904728 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 4.760 (S_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: 55 Temperature: 1.350000 Total energy: -425.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.236008 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -109.027 Base-Backbone interact. energy: 0.033 local terms energy: -119.095365 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 4.427 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -603.611050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941391 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.008 local terms energy: -166.804562 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -607.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.985124 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.000 local terms energy: -166.433362 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -595.221824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.221824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365778 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.575 local terms energy: -155.126341 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.236 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -562.039825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248810 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.276 local terms energy: -142.892585 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -45.645 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: 56 Temperature: 1.100000 Total energy: -534.289269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142111 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -153.333 Base-Backbone interact. energy: 0.463 local terms energy: -135.996650 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -522.369781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838757 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -140.196 Base-Backbone interact. energy: 0.243 local terms energy: -136.291160 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -520.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.367966 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -141.329 Base-Backbone interact. energy: 2.143 local terms energy: -138.719193 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -474.787214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.787214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.390106 (E_RNA) where: Base-Base interactions energy: -358.326 where: short stacking energy: -137.762 Base-Backbone interact. energy: 2.660 local terms energy: -123.723794 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -428.231694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.859705 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.067 local terms energy: -118.050372 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -393.598970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.598970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178025 (E_RNA) where: Base-Base interactions energy: -295.819 where: short stacking energy: -98.128 Base-Backbone interact. energy: 1.528 local terms energy: -111.887241 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -615.321422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.321422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.499967 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.749 local terms energy: -176.624153 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -601.131084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216069 (E_RNA) where: Base-Base interactions energy: -448.434 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.005 local terms energy: -152.777244 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.287 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -597.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552187 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -159.019332 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -565.129386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691631 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.152 local terms energy: -147.776936 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -541.281536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813985 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.568 local terms energy: -143.718206 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -526.706863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.706863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552585 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.017 local terms energy: -142.861453 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -510.059991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791852 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -150.990 Base-Backbone interact. energy: 0.267 local terms energy: -131.527281 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -36.713 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -423.563382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.563382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.983433 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.370 local terms energy: -113.810574 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -26.625 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -454.515263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867812 (E_RNA) where: Base-Base interactions energy: -340.398 where: short stacking energy: -118.790 Base-Backbone interact. energy: 1.149 local terms energy: -116.618622 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -33.667 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -406.323644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.932337 (E_RNA) where: Base-Base interactions energy: -301.181 where: short stacking energy: -108.647 Base-Backbone interact. energy: 0.578 local terms energy: -116.329488 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311648 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -171.241 Base-Backbone interact. energy: 0.180 local terms energy: -162.948230 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -600.972321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049548 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.000 local terms energy: -165.132441 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -593.116983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191917 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.523 local terms energy: -153.848889 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -52.920 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.554917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907852 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.152 local terms energy: -147.528455 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -550.613214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075808 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.643 local terms energy: -140.586904 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -44.456 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: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005715 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.351 local terms energy: -135.133823 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -504.162835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.162835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.314754 (E_RNA) where: Base-Base interactions energy: -381.431 where: short stacking energy: -131.366 Base-Backbone interact. energy: 0.912 local terms energy: -123.795197 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.393 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -396.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.649090 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -102.327 Base-Backbone interact. energy: -1.510 local terms energy: -108.991500 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -448.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340920 (E_RNA) where: Base-Base interactions energy: -342.687 where: short stacking energy: -126.922 Base-Backbone interact. energy: 3.377 local terms energy: -110.031227 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -462.084060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.084060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.202020 (E_RNA) where: Base-Base interactions energy: -336.988 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.579 local terms energy: -131.635181 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -609.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324225 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.156 local terms energy: -167.658830 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.600641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949164 (E_RNA) where: Base-Base interactions energy: -446.485 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.122 local terms energy: -151.341897 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -595.168885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395067 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.649 local terms energy: -159.719086 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.239 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: 59 Temperature: 1.050000 Total energy: -569.454889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716194 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.125 local terms energy: -144.882785 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -547.786640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761879 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.408 local terms energy: -150.089319 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -43.095 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185042 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.912 local terms energy: -129.417678 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -508.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.923596 (E_RNA) where: Base-Base interactions energy: -381.344 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.241 local terms energy: -130.338969 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -463.653938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923944 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.186 local terms energy: -126.644671 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 10.270 (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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -406.206431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.206431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.617540 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -105.603 Base-Backbone interact. energy: 2.718 local terms energy: -100.622093 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -501.849916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849280 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.240 local terms energy: -126.615614 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -603.274187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.957615 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -165.243771 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.080 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -605.126026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499624 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.005 local terms energy: -167.571223 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.536801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719587 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.044 local terms energy: -165.909774 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -574.985051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391229 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.205 local terms energy: -151.805667 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.909839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310066 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -153.815 Base-Backbone interact. energy: 0.381 local terms energy: -137.833578 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -516.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525479 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -139.381 Base-Backbone interact. energy: 0.254 local terms energy: -137.093825 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110998 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.616 local terms energy: -138.312265 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 3.146 (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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -481.024256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.024256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587708 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -131.681 Base-Backbone interact. energy: 0.388 local terms energy: -129.178914 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 3.563 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -508.693480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832380 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -147.149 Base-Backbone interact. energy: -1.228 local terms energy: -126.305800 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.139 (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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -405.701334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.587810 (E_RNA) where: Base-Base interactions energy: -314.562 where: short stacking energy: -107.103 Base-Backbone interact. energy: -0.146 local terms energy: -93.879273 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -606.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683001 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.676054 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.870 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204635 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.157 local terms energy: -163.290342 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.878 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -588.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719295 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -156.218979 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.686 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -553.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576201 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.478 local terms energy: -144.857736 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -558.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218956 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -156.270 Base-Backbone interact. energy: 1.207 local terms energy: -147.826957 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.621 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -524.702804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572068 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.143 local terms energy: -137.976784 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 2.869 (S_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: 61 Temperature: 1.200000 Total energy: -512.005533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.005533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604985 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.098 local terms energy: -127.517627 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.416 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -531.019644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.241420 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.466 local terms energy: -121.128549 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -469.297478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.297478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.587015 (E_RNA) where: Base-Base interactions energy: -350.576 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.551 local terms energy: -121.460665 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -413.721900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272374 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -104.665 Base-Backbone interact. energy: 0.294 local terms energy: -107.035430 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 4.550 (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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -605.669360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032202 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -162.639 Base-Backbone interact. energy: 0.595 local terms energy: -174.189032 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -602.840509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055319 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.002 local terms energy: -161.515451 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -592.802563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010033 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -160.951928 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.604 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -560.784663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.784663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302143 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.767 local terms energy: -143.766154 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.030 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: 62 Temperature: 1.100000 Total energy: -564.336887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522696 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.326 local terms energy: -143.174828 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -520.521408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499757 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -134.547 Base-Backbone interact. energy: 1.813 local terms energy: -140.321074 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.366 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -538.404078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985711 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -148.364 Base-Backbone interact. energy: 2.609 local terms energy: -128.127689 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -500.597255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.597255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.818096 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.033 local terms energy: -129.453696 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -436.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.099985 (E_RNA) where: Base-Base interactions energy: -340.710 where: short stacking energy: -113.512 Base-Backbone interact. energy: 0.078 local terms energy: -102.468892 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -433.260819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.741324 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.393 local terms energy: -111.568532 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 6.481 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.279742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476504 (E_RNA) where: Base-Base interactions energy: -448.527 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.949052 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.382 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944059 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -163.557468 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -46.919 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: 63 Temperature: 1.000000 Total energy: -589.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651072 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.009 local terms energy: -160.640605 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -553.389100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748337 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.078 local terms energy: -137.775069 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -545.543019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195520 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.399 local terms energy: -148.845437 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -533.145562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698124 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -140.259 Base-Backbone interact. energy: -1.679 local terms energy: -136.732335 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -40.151 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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -502.604252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.604252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.863646 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.535 local terms energy: -127.386647 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -507.848247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.848247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.304754 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -144.056 Base-Backbone interact. energy: 4.149 local terms energy: -121.541079 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -460.343530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.234076 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.267 local terms energy: -112.101881 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -435.562119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.562119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.153267 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.957 local terms energy: -109.464249 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 6.591 (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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.749960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802893 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.002 local terms energy: -160.596520 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -613.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.485791 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.004 local terms energy: -173.358782 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.511 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -580.522800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876434 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.141 local terms energy: -155.380864 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.141 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -587.515799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926025 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.000 local terms energy: -158.418144 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -531.838980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638604 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.947 local terms energy: -146.604783 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 1.800 (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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -538.844896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581261 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -147.508 Base-Backbone interact. energy: 0.064 local terms energy: -140.731661 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -43.629 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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -505.255222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.255222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306773 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.098 local terms energy: -131.899120 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -505.189118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665956 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -127.701 Base-Backbone interact. energy: 0.321 local terms energy: -138.548666 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -440.556493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.556493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.357069 (E_RNA) where: Base-Base interactions energy: -339.207 where: short stacking energy: -119.182 Base-Backbone interact. energy: 0.095 local terms energy: -105.245664 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -426.775917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.775917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.900452 (E_RNA) where: Base-Base interactions energy: -318.102 where: short stacking energy: -114.111 Base-Backbone interact. energy: -0.062 local terms energy: -110.736589 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -612.227683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531650 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.000 local terms energy: -167.858483 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819319 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.644018 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.351 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -570.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368197 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.253 local terms energy: -147.755329 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -590.732565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.732565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104861 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -152.317364 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -545.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.585595 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -150.283 Base-Backbone interact. energy: 1.467 local terms energy: -141.313566 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -544.192922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752933 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.430 local terms energy: -134.136901 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.665 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -514.409265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.536605 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.555 local terms energy: -126.415058 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -511.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179738 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -134.523 Base-Backbone interact. energy: 3.160 local terms energy: -145.113235 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -417.649753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.649753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.859107 (E_RNA) where: Base-Base interactions energy: -313.347 where: short stacking energy: -121.226 Base-Backbone interact. energy: -1.166 local terms energy: -110.346101 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -432.495831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.495831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.114260 (E_RNA) where: Base-Base interactions energy: -323.083 where: short stacking energy: -122.092 Base-Backbone interact. energy: 5.367 local terms energy: -118.397796 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.152917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275866 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.289 local terms energy: -157.695635 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997818 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.163 local terms energy: -169.659169 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.596 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -590.062364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286376 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.175 local terms energy: -152.836603 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.643 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -574.085479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833241 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.400 local terms energy: -156.500500 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.148 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -545.836905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316411 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.805 local terms energy: -135.652470 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -42.261 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -533.177966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805808 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.157 local terms energy: -127.904010 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -41.473 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -496.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405658 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.605 local terms energy: -126.018586 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.640924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232562 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.343 local terms energy: -124.922500 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -479.715138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652821 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.207 local terms energy: -101.223240 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -382.148114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108185 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -101.121 Base-Backbone interact. energy: 0.776 local terms energy: -115.450241 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -614.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.459417 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.001 local terms energy: -168.495745 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -602.530320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.530320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816855 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.239 local terms energy: -163.522416 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -603.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475912 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.041 local terms energy: -161.704107 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -52.792 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -551.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779375 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.343 local terms energy: -137.519030 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -558.927078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334425 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.712 local terms energy: -145.702138 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -560.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099299 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -158.445 Base-Backbone interact. energy: 2.561 local terms energy: -145.825706 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -491.525925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.525925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.230643 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.045 local terms energy: -134.006078 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -503.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786796 (E_RNA) where: Base-Base interactions energy: -376.246 where: short stacking energy: -137.481 Base-Backbone interact. energy: 0.053 local terms energy: -128.594302 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.339 (S_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: 67 Temperature: 1.300000 Total energy: -505.165566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.165566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858954 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -140.708 Base-Backbone interact. energy: 1.343 local terms energy: -118.080238 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.762 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -402.657354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.657354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.971543 (E_RNA) where: Base-Base interactions energy: -297.829 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.464 local terms energy: -110.678645 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 6.314 (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: 68 Temperature: 0.900000 Total energy: -603.401508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580632 (E_RNA) where: Base-Base interactions energy: -449.408 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -154.172246 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.610 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.814341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.086241 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.292 local terms energy: -167.801208 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -598.691033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227092 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.012 local terms energy: -170.774225 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.354 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -543.675344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295750 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.395 local terms energy: -142.401590 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -550.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745462 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -150.786 Base-Backbone interact. energy: -1.063 local terms energy: -141.014514 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -42.221 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -563.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667181 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -154.482 Base-Backbone interact. energy: 1.041 local terms energy: -151.797262 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.021249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276349 (E_RNA) where: Base-Base interactions energy: -357.563 where: short stacking energy: -133.195 Base-Backbone interact. energy: 3.745 local terms energy: -140.458605 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -39.170 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -538.794118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097924 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.093 local terms energy: -135.611275 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.260 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -485.297265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481838 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -138.050 Base-Backbone interact. energy: 1.108 local terms energy: -120.663193 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -33.893 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -414.106014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.515558 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -119.107 Base-Backbone interact. energy: 5.475 local terms energy: -107.314520 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 12.410 (S_DIST_RNA) chem. 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: -605.330573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527541 (E_RNA) where: Base-Base interactions energy: -442.203 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.075 local terms energy: -163.250083 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.261 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -611.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303034 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.006 local terms energy: -170.806061 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -598.677898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.677898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124547 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.002 local terms energy: -164.006994 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.635 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -554.214086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942904 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.521 local terms energy: -146.627003 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 3.729 (S_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: 69 Temperature: 1.100000 Total energy: -548.755589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475421 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -150.161 Base-Backbone interact. energy: -1.284 local terms energy: -139.687926 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -543.309355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.309355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732031 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.473 local terms energy: -136.553400 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -487.966428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.966428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.332026 (E_RNA) where: Base-Base interactions energy: -348.797 where: short stacking energy: -127.363 Base-Backbone interact. energy: -2.016 local terms energy: -138.518722 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -38.214 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -502.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222221 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.517 local terms energy: -137.748340 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -504.836126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.966955 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -130.248 Base-Backbone interact. energy: 4.950 local terms energy: -134.608710 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -422.553313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.553313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.139165 (E_RNA) where: Base-Base interactions energy: -306.353 where: short stacking energy: -110.453 Base-Backbone interact. energy: 1.767 local terms energy: -121.553102 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.524603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588458 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.002 local terms energy: -161.709987 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -51.299 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -598.316713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734038 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.044 local terms energy: -159.831763 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -591.398235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572169 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.122 local terms energy: -163.598210 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -553.668656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.668656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164338 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.418 local terms energy: -151.003720 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -543.236326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.236326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719578 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.075 local terms energy: -148.439257 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -535.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222808 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.962 local terms energy: -142.033917 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -43.350 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -508.326495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829152 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -136.260 Base-Backbone interact. energy: 2.196 local terms energy: -135.321398 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -35.939 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.651101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.176392 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -139.821 Base-Backbone interact. energy: 0.020 local terms energy: -117.422771 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -500.883275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.883275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.007129 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -141.015 Base-Backbone interact. energy: 2.342 local terms energy: -125.896226 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -411.473860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.784336 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -115.039 Base-Backbone interact. energy: 0.560 local terms energy: -104.639525 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -607.261574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.261574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556021 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.000 local terms energy: -175.945379 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.877813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048459 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.032 local terms energy: -171.883295 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.924 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: 71 Temperature: 1.000000 Total energy: -596.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491662 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.000 local terms energy: -161.249836 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -540.549269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406959 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.466 local terms energy: -134.023413 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 2.858 (S_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: 71 Temperature: 1.100000 Total energy: -556.289491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909310 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -151.823 Base-Backbone interact. energy: -1.138 local terms energy: -142.352625 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -39.035 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -541.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286655 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.561 local terms energy: -138.400209 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -495.654922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.654922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411728 (E_RNA) where: Base-Base interactions energy: -370.224 where: short stacking energy: -128.707 Base-Backbone interact. energy: 2.021 local terms energy: -131.209170 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -504.824638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.267299 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -141.087 Base-Backbone interact. energy: 2.926 local terms energy: -123.846518 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -489.856665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.723324 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -127.534 Base-Backbone interact. energy: 4.247 local terms energy: -135.508800 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 1.867 (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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -415.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537775 (E_RNA) where: Base-Base interactions energy: -307.050 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.856 local terms energy: -119.932525 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.260421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.487012 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.041 local terms energy: -167.382625 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.193 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -601.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488550 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.044 local terms energy: -160.144218 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -590.562000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761732 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.002 local terms energy: -159.057950 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -553.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952721 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.387 local terms energy: -146.778543 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -43.242 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -547.019302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939524 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.893 local terms energy: -142.463997 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.998 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -544.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553898 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -153.365 Base-Backbone interact. energy: 4.050 local terms energy: -129.192509 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.254232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.254232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243506 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -146.895 Base-Backbone interact. energy: 6.019 local terms energy: -144.888506 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.020 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -473.965816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.698504 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -119.732 Base-Backbone interact. energy: 2.086 local terms energy: -126.968992 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -31.819 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: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.019500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.069125 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -132.427 Base-Backbone interact. energy: 4.744 local terms energy: -140.769811 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -401.896763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.601408 (E_RNA) where: Base-Base interactions energy: -302.214 where: short stacking energy: -117.929 Base-Backbone interact. energy: 2.426 local terms energy: -110.982545 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.938303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.938303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036228 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.289 local terms energy: -176.046667 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.299057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631577 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.282 local terms energy: -159.909740 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.227 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -599.612209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038548 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.001 local terms energy: -169.625656 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -559.730975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700977 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.697 local terms energy: -144.813939 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.188 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -542.306620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925472 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.478 local terms energy: -133.655234 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -538.213731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575326 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.987 local terms energy: -134.752890 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -514.680904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474309 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.115 local terms energy: -126.608831 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -37.469 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -480.470089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.470089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753450 (E_RNA) where: Base-Base interactions energy: -352.255 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.533 local terms energy: -131.965391 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -472.756233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.756233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470117 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -131.922 Base-Backbone interact. energy: 2.715 local terms energy: -118.770550 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -31.699 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -398.543700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.543700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.000492 (E_RNA) where: Base-Base interactions energy: -289.534 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.565 local terms energy: -120.459198 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.009121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153554 (E_RNA) where: Base-Base interactions energy: -448.666 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.042 local terms energy: -154.445631 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.644121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691756 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.003 local terms energy: -164.037700 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.037 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -588.959017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210417 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.002 local terms energy: -151.348954 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -556.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413736 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.745 local terms energy: -141.037936 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -559.716646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039279 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.826 local terms energy: -137.540874 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -43.617 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -547.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.768548 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.647 local terms energy: -138.410849 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -42.103 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -530.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.125424 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -144.878 Base-Backbone interact. energy: 0.161 local terms energy: -124.871543 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -491.246640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.256338 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -141.679 Base-Backbone interact. energy: 0.469 local terms energy: -133.344039 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 4.010 (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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -473.055651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437142 (E_RNA) where: Base-Base interactions energy: -372.608 where: short stacking energy: -137.500 Base-Backbone interact. energy: 1.793 local terms energy: -109.621985 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -401.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.466220 (E_RNA) where: Base-Base interactions energy: -295.666 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.819 local terms energy: -115.981632 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 10.637 (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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -611.972321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.972321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359605 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.000 local terms energy: -163.068517 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.035 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -597.958984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171816 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.414 local terms energy: -163.970547 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305392 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.002 local terms energy: -166.817959 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -557.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667037 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.452 local terms energy: -161.340189 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -566.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599200 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.325 local terms energy: -157.585564 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.640 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -531.019241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112695 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.552 local terms energy: -146.948879 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -548.186971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631184 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -146.592 Base-Backbone interact. energy: 2.159 local terms energy: -140.040239 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -495.126441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.126441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097373 (E_RNA) where: Base-Base interactions energy: -367.066 where: short stacking energy: -128.220 Base-Backbone interact. energy: 0.800 local terms energy: -130.831339 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.852 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -470.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645759 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -125.098 Base-Backbone interact. energy: 0.875 local terms energy: -120.794393 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -405.502000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.502000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.659306 (E_RNA) where: Base-Base interactions energy: -281.211 where: short stacking energy: -95.444 Base-Backbone interact. energy: -2.101 local terms energy: -129.347038 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 7.157 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.237935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484976 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.159 local terms energy: -166.535916 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.614356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187077 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.273162 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.607284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003134 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.239 local terms energy: -157.578959 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.469785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068862 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -157.083 Base-Backbone interact. energy: 3.249 local terms energy: -148.964257 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 4.599 (S_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: 76 Temperature: 1.100000 Total energy: -530.732525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.732525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321611 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -143.332 Base-Backbone interact. energy: 0.047 local terms energy: -143.208619 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -556.818286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362598 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -159.075 Base-Backbone interact. energy: -1.974 local terms energy: -141.756347 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -547.544126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957836 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -146.418 Base-Backbone interact. energy: 0.405 local terms energy: -136.286824 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -39.669 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -502.939212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.939212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373193 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.078 local terms energy: -132.476205 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -481.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889309 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.335 local terms energy: -118.750510 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -39.188 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -421.885144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.885144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.265556 (E_RNA) where: Base-Base interactions energy: -311.098 where: short stacking energy: -111.847 Base-Backbone interact. energy: 0.227 local terms energy: -117.395448 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476551 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.829745 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -52.165 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: 77 Temperature: 0.950000 Total energy: -597.975653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.975653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383114 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.768487 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.553 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: 77 Temperature: 1.000000 Total energy: -592.700248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127984 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.002 local terms energy: -168.347620 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.570 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: 77 Temperature: 1.050000 Total energy: -554.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378091 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.609 local terms energy: -145.206384 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -542.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.380262 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.504 local terms energy: -140.304274 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -539.819497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063139 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -146.199 Base-Backbone interact. energy: 2.260 local terms energy: -149.069929 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -40.841 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -546.453687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725134 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.686 local terms energy: -147.594406 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -500.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339893 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -135.482 Base-Backbone interact. energy: 3.789 local terms energy: -121.872550 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -501.170095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912123 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.284 local terms energy: -112.574066 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -414.718929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.117916 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.587 local terms energy: -118.433804 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.007106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.007106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270771 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -164.388487 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.601137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979732 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.844293 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -561.418298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754166 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.471 local terms energy: -149.364271 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -584.910567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038967 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.044 local terms energy: -149.426982 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.354 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -549.597058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446862 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -148.055 Base-Backbone interact. energy: 0.774 local terms energy: -147.375321 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.193 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -537.734467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219720 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -154.213 Base-Backbone interact. energy: 5.155 local terms energy: -139.232136 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -552.683369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172609 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.463 local terms energy: -127.674565 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -487.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345306 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -136.799 Base-Backbone interact. energy: 5.732 local terms energy: -122.357673 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.504014 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.061 local terms energy: -124.046451 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -36.626 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -450.401905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.401905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665839 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -112.816 Base-Backbone interact. energy: -1.832 local terms energy: -130.831651 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 2.264 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -619.896450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.039235 (E_RNA) where: Base-Base interactions energy: -450.853 where: short stacking energy: -170.917 Base-Backbone interact. energy: 0.159 local terms energy: -169.345048 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -597.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474900 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -165.389375 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.516 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -561.531934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265131 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.596 local terms energy: -151.480657 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -555.964277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165580 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.843 local terms energy: -133.913278 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -37.935 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: 79 Temperature: 1.100000 Total energy: -580.525214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834006 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.006 local terms energy: -157.537982 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -560.354955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675485 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -152.711 Base-Backbone interact. energy: 1.828 local terms energy: -142.132490 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -45.760 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -533.100699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.462064 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -147.342 Base-Backbone interact. energy: 2.940 local terms energy: -137.071678 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.361 (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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -508.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933414 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -134.141 Base-Backbone interact. energy: 1.837 local terms energy: -135.544175 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -494.226278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625364 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -136.857 Base-Backbone interact. energy: -1.129 local terms energy: -132.294905 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -442.608740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.853347 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -116.253 Base-Backbone interact. energy: 0.106 local terms energy: -116.670718 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 3.245 (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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -605.704458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759818 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -156.685939 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.632 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: 80 Temperature: 0.950000 Total energy: -597.353627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531757 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -166.989579 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -561.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.557127 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -151.061 Base-Backbone interact. energy: -1.202 local terms energy: -146.572146 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -557.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353429 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -155.399 Base-Backbone interact. energy: 0.663 local terms energy: -140.359653 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 4.853 (S_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: 80 Temperature: 1.100000 Total energy: -577.522847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615579 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.042 local terms energy: -145.367256 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -556.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346849 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.481 local terms energy: -144.483846 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.342 (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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -527.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346477 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -149.249 Base-Backbone interact. energy: -1.889 local terms energy: -138.940452 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -511.601622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465564 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.146 local terms energy: -133.795574 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -510.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876267 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -140.463 Base-Backbone interact. energy: 4.357 local terms energy: -129.672496 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -413.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.654680 (E_RNA) where: Base-Base interactions energy: -303.340 where: short stacking energy: -112.633 Base-Backbone interact. energy: 10.507 local terms energy: -128.821954 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -611.106140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402530 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.001 local terms energy: -166.872150 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.685 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -603.378267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.378267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627904 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.156 local terms energy: -162.069935 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -563.723583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948671 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.869 local terms energy: -145.487757 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -38.378 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -585.135700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328591 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.005 local terms energy: -144.313040 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.275 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: 81 Temperature: 1.100000 Total energy: -541.878846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714408 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.493 local terms energy: -143.542197 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -559.683495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829002 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -155.188 Base-Backbone interact. energy: 0.047 local terms energy: -146.555094 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -519.288471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489158 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -141.254 Base-Backbone interact. energy: 0.408 local terms energy: -148.233057 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -525.465327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043827 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -140.090 Base-Backbone interact. energy: 1.865 local terms energy: -135.693141 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -503.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702798 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -143.731 Base-Backbone interact. energy: 1.341 local terms energy: -125.849244 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -39.124 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -393.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.454073 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -96.279 Base-Backbone interact. energy: -1.662 local terms energy: -121.350496 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.679762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.679762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789634 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.048 local terms energy: -172.461906 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -595.491252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646304 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.000 local terms energy: -157.334325 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.001 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.968987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190307 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -161.877 Base-Backbone interact. energy: 1.608 local terms energy: -156.830407 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -547.495400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879346 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -147.693 Base-Backbone interact. energy: 2.095 local terms energy: -137.147059 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.891 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -559.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056630 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.159 local terms energy: -144.840740 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -546.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288378 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.449 local terms energy: -143.485578 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.085875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.085875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382201 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -147.939 Base-Backbone interact. energy: 0.446 local terms energy: -139.875430 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -519.611101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.611101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213905 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -157.242 Base-Backbone interact. energy: 1.762 local terms energy: -116.814208 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -40.011 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.941458 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -132.625 Base-Backbone interact. energy: 1.386 local terms energy: -136.644967 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -375.673020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.569493 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -97.772 Base-Backbone interact. energy: 0.797 local terms energy: -117.977422 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -602.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376175 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.002 local terms energy: -170.794427 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.291 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -597.550023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794990 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -159.943054 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -584.869462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016831 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.042 local terms energy: -160.207230 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -49.475 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -561.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966104 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.282 local terms energy: -147.313680 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -45.348 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -548.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450068 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -150.135 Base-Backbone interact. energy: 0.752 local terms energy: -136.530760 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -40.262 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -529.815124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279478 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -141.808 Base-Backbone interact. energy: 2.644 local terms energy: -137.687075 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -543.351999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426632 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -153.763 Base-Backbone interact. energy: -1.008 local terms energy: -135.626815 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -43.767 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -523.267252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255697 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -142.280 Base-Backbone interact. energy: 1.529 local terms energy: -130.202806 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -514.795893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.296809 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -141.120 Base-Backbone interact. energy: 1.951 local terms energy: -133.055990 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -376.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.810825 (E_RNA) where: Base-Base interactions energy: -291.812 where: short stacking energy: -103.457 Base-Backbone interact. energy: 1.844 local terms energy: -93.842804 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.027944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127942 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.000 local terms energy: -164.327758 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -605.693146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.693146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043465 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.239 local terms energy: -169.463053 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.394217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576187 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.240 local terms energy: -154.729928 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -572.172789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297667 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.408 local terms energy: -146.930289 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -527.859794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.859794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031879 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -149.378 Base-Backbone interact. energy: 0.128 local terms energy: -142.648680 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.321 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -534.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119743 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -149.276 Base-Backbone interact. energy: 0.460 local terms energy: -131.719861 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -39.984 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -543.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610249 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.911 local terms energy: -127.612565 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -39.278 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -514.319054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282993 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.084 local terms energy: -130.386191 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -513.979858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709372 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -143.552 Base-Backbone interact. energy: 1.966 local terms energy: -131.688678 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -375.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.361931 (E_RNA) where: Base-Base interactions energy: -269.851 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.889 local terms energy: -113.859743 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.237071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.237071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356745 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -172.290602 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.521130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756954 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.122 local terms energy: -164.159468 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.895 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -588.055929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.454996 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -164.297 Base-Backbone interact. energy: 0.023 local terms energy: -154.068159 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -559.031657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452025 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -150.777 Base-Backbone interact. energy: 2.871 local terms energy: -148.044245 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -555.430985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730285 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.301 local terms energy: -140.105802 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.832 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -556.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925464 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.651 local terms energy: -136.941628 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -515.801436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064766 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -144.573 Base-Backbone interact. energy: 1.143 local terms energy: -120.862528 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.377 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -517.293247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650399 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.048 local terms energy: -123.946613 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.442 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -487.279661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656093 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.452 local terms energy: -133.112623 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 4.376 (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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -411.117209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.117209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.631112 (E_RNA) where: Base-Base interactions energy: -316.506 where: short stacking energy: -109.759 Base-Backbone interact. energy: 4.454 local terms energy: -105.578868 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 6.514 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165220 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -166.373172 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.926 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: 86 Temperature: 0.950000 Total energy: -600.736995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828822 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.282 local terms energy: -156.679402 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -580.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951829 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.004 local terms energy: -153.111676 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.763 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: 86 Temperature: 1.050000 Total energy: -551.859207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185639 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.229 local terms energy: -145.889468 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -555.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883918 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.426 local terms energy: -138.260743 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -41.766 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: 86 Temperature: 1.150000 Total energy: -560.781222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960698 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.229 local terms energy: -142.364500 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -534.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.234867 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.315 local terms energy: -133.697980 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -38.332 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -512.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707293 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -147.526 Base-Backbone interact. energy: 1.136 local terms energy: -128.648429 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.315 (S_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: 86 Temperature: 1.300000 Total energy: -497.652313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.209406 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.104 local terms energy: -133.599915 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -406.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.693980 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -113.517 Base-Backbone interact. energy: 1.750 local terms energy: -102.632743 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003788 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.010 local terms energy: -165.658746 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.260 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -596.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248773 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.127 local terms energy: -160.315360 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -586.853694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005305 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.019 local terms energy: -154.812999 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.820 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -568.628528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059325 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.956 local terms energy: -145.566353 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -549.226357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652015 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -151.465 Base-Backbone interact. energy: 0.144 local terms energy: -151.311746 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -41.915 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -549.040390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490834 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.328 local terms energy: -153.751774 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -541.203768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.203768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419504 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -145.362 Base-Backbone interact. energy: 0.119 local terms energy: -146.327339 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -38.847 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -496.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790421 (E_RNA) where: Base-Base interactions energy: -368.561 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.351 local terms energy: -132.878701 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 4.975 (S_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: 87 Temperature: 1.300000 Total energy: -507.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.533375 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.903 local terms energy: -121.350294 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -403.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.426278 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -111.760 Base-Backbone interact. energy: 4.672 local terms energy: -102.349306 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.898445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.057335 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.003 local terms energy: -164.833226 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -599.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271038 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.610604 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.712 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -591.907953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178621 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.241 local terms energy: -153.961357 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -566.612138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798971 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.825 local terms energy: -131.736367 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -45.819 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -561.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979221 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.299 local terms energy: -136.937759 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -546.911795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332062 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -152.594 Base-Backbone interact. energy: 1.137 local terms energy: -143.734558 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.119 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -520.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.930668 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -147.495 Base-Backbone interact. energy: -2.806 local terms energy: -129.947772 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.717 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -514.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.237667 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.406 local terms energy: -128.985346 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 4.562 (S_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: -522.881994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434933 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.678 local terms energy: -140.938804 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 3.553 (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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -395.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.591196 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -103.061 Base-Backbone interact. energy: 4.836 local terms energy: -103.100096 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463643 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.005 local terms energy: -157.573663 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.043013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598800 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.000 local terms energy: -164.264430 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628775 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.026 local terms energy: -166.779642 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.114381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642159 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.431 local terms energy: -134.019716 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -45.088 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -550.576443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119190 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.038 local terms energy: -140.467777 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -542.527808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.466026 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -151.481 Base-Backbone interact. energy: 3.488 local terms energy: -135.908168 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.822796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.822796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484395 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.114 local terms energy: -139.562259 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -41.187 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -533.786840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.786840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719216 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -145.395 Base-Backbone interact. energy: 0.947 local terms energy: -133.174990 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -488.944930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.944930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174616 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.220 local terms energy: -132.363361 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -384.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175049 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -109.360 Base-Backbone interact. energy: 1.079 local terms energy: -104.637080 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 12.690 (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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -601.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121903 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.002 local terms energy: -162.910754 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880080 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.158 local terms energy: -155.846153 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.569880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.976877 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.340 local terms energy: -149.855416 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -581.001171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386289 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.161 local terms energy: -160.786122 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -547.755494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227283 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.011 local terms energy: -147.451063 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -549.295313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.295313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840779 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -147.503 Base-Backbone interact. energy: 0.610 local terms energy: -145.413931 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648239 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.732 local terms energy: -128.676388 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.525 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -517.723377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831512 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -144.893 Base-Backbone interact. energy: 1.142 local terms energy: -132.652081 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -540.393945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.127974 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.014 local terms energy: -135.938304 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -367.593255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.593255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990842 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -101.940 Base-Backbone interact. energy: 5.407 local terms energy: -87.561959 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -599.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077490 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.003 local terms energy: -161.390359 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -598.024985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392086 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.030 local terms energy: -159.889245 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.235 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -579.218386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620536 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.466 local terms energy: -153.122856 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.615 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -562.816929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.816929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371143 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.006 local terms energy: -145.794741 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -46.193 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -576.530983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.530983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682077 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.004 local terms energy: -147.251948 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -47.648 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316490 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -139.956 Base-Backbone interact. energy: 1.271 local terms energy: -134.162368 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -536.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.850560 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.670 local terms energy: -140.097499 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -564.950224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560017 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -161.118 Base-Backbone interact. energy: 0.660 local terms energy: -137.570070 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -47.783 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.544083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361535 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.053 local terms energy: -127.326347 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -398.439461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.439461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.920483 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -108.822 Base-Backbone interact. energy: 0.235 local terms energy: -109.157769 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 7.481 (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: 92 Temperature: 0.900000 Total energy: -610.771486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876250 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -167.808493 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.473 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: 92 Temperature: 0.950000 Total energy: -604.210231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403781 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.019 local terms energy: -165.003908 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.970 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -575.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648839 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.022 local terms energy: -144.566389 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -570.441586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120909 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.427 local terms energy: -152.284617 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -43.030 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -585.100153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217732 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.000 local terms energy: -152.862930 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.133 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -533.266470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.857147 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.555 local terms energy: -138.995380 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -569.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596159 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.052 local terms energy: -152.886338 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -511.501613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614449 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.627 local terms energy: -137.056417 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -505.551148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183876 (E_RNA) where: Base-Base interactions energy: -371.924 where: short stacking energy: -133.576 Base-Backbone interact. energy: 3.236 local terms energy: -137.495356 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -384.300854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.737015 (E_RNA) where: Base-Base interactions energy: -302.052 where: short stacking energy: -105.689 Base-Backbone interact. energy: 1.980 local terms energy: -92.664868 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.711 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -602.926872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036631 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.002 local terms energy: -160.832305 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.033349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268882 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.261 local terms energy: -158.053168 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.983 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.300220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471120 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.997 local terms energy: -157.616691 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -592.743890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839426 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.999818 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.174926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.174926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493871 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.396 local terms energy: -130.389508 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.717 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -571.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210175 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -153.714528 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -522.753637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014695 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.368 local terms energy: -139.978146 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.738 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -518.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310870 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -143.853 Base-Backbone interact. energy: -1.518 local terms energy: -137.830459 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -480.320910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.320910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224259 (E_RNA) where: Base-Base interactions energy: -358.382 where: short stacking energy: -120.806 Base-Backbone interact. energy: -1.444 local terms energy: -123.398237 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -433.732102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230902 (E_RNA) where: Base-Base interactions energy: -324.827 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.022 local terms energy: -112.382225 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 3.499 (S_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: 94 Temperature: 0.900000 Total energy: -603.081749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452732 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.002 local terms energy: -155.101235 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.007 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.702014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926223 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.041 local terms energy: -157.070870 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.040 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.754867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953837 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.009 local terms energy: -152.760877 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.472 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -595.407379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908291 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -158.618719 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.871 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876639 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -151.059032 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -551.447466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655967 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.390 local terms energy: -146.404002 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -546.499354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.499354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775390 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -149.788 Base-Backbone interact. energy: 0.816 local terms energy: -140.973716 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -524.178900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234849 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -148.424 Base-Backbone interact. energy: 0.614 local terms energy: -125.286273 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -494.989415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.989415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256937 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -129.831 Base-Backbone interact. energy: 1.239 local terms energy: -132.498217 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -440.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.589205 (E_RNA) where: Base-Base interactions energy: -338.274 where: short stacking energy: -117.430 Base-Backbone interact. energy: -2.492 local terms energy: -104.823560 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480577 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.000 local terms energy: -161.442427 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.152 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -587.047579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303255 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.061 local terms energy: -160.325251 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -600.285736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640738 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.002 local terms energy: -164.463919 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431181 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.000 local terms energy: -176.746792 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -579.808408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180287 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.122 local terms energy: -154.105866 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -536.529788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743595 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -147.746 Base-Backbone interact. energy: 2.231 local terms energy: -140.343073 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -545.405115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.405115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636903 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.421 local terms energy: -141.138173 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -536.283476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767122 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -149.509 Base-Backbone interact. energy: 0.171 local terms energy: -127.757195 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -484.226883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.226883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.897637 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -130.607 Base-Backbone interact. energy: -1.718 local terms energy: -120.875151 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.671 (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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -457.030825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934672 (E_RNA) where: Base-Base interactions energy: -345.242 where: short stacking energy: -124.707 Base-Backbone interact. energy: 1.024 local terms energy: -115.716322 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -28.624 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -593.543642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689865 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.610 local terms energy: -159.388093 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.656845 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.001 local terms energy: -163.589515 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.544115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747028 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.675 local terms energy: -162.984932 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.994772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417982 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.042 local terms energy: -151.467895 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -577.503179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998390 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.418315 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.955 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -533.049120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.049120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006829 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.084 local terms energy: -123.154722 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.287 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -543.707860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965198 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.210 local terms energy: -137.742204 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -518.652869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.652869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.203493 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -140.411 Base-Backbone interact. energy: -1.027 local terms energy: -130.971168 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -492.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.525407 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.653 local terms energy: -121.008201 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -449.726475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.726475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937814 (E_RNA) where: Base-Base interactions energy: -339.062 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.281 local terms energy: -113.594550 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466520 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.004 local terms energy: -163.212851 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -50.511 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -599.412078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.570671 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.003 local terms energy: -156.872908 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.949 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -597.397701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135638 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.001 local terms energy: -163.721149 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -578.791985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219190 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.001 local terms energy: -149.644380 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -47.432 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: 97 Temperature: 1.100000 Total energy: -578.712282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040713 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.000 local terms energy: -145.957607 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -556.542874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374235 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -159.757 Base-Backbone interact. energy: 0.831 local terms energy: -138.373314 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -524.363487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.216948 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -150.978 Base-Backbone interact. energy: 3.976 local terms energy: -132.307530 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 1.853 (S_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: 97 Temperature: 1.250000 Total energy: -500.584026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.584026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.300499 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -136.301 Base-Backbone interact. energy: 1.190 local terms energy: -137.791599 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -513.923020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.002126 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.453 local terms energy: -124.558730 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.967 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -440.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.984100 (E_RNA) where: Base-Base interactions energy: -337.198 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.561 local terms energy: -113.225067 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 10.008 (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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -608.080056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.080056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117143 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.001 local terms energy: -159.468446 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.717409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982875 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.002 local terms energy: -154.955304 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.792562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036428 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.043 local terms energy: -149.934215 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.812 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: 98 Temperature: 1.050000 Total energy: -580.311513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499816 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -147.582326 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.521 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267476 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -162.564887 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -569.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433288 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.523 local terms energy: -149.199911 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.885 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -530.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301924 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.070 local terms energy: -136.918563 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -524.654317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057073 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -138.096 Base-Backbone interact. energy: 0.436 local terms energy: -132.233710 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -518.362681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.362681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899339 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -148.233 Base-Backbone interact. energy: -2.113 local terms energy: -126.457891 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -414.919385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.919385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.216840 (E_RNA) where: Base-Base interactions energy: -320.395 where: short stacking energy: -117.729 Base-Backbone interact. energy: 0.334 local terms energy: -102.155783 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -610.124873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.337382 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.001 local terms energy: -163.590156 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.471 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -608.277643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.277643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452959 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.005 local terms energy: -157.503050 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.898 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -587.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961579 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.007 local terms energy: -157.205429 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -587.269842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505271 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.431954 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -583.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891000 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.000 local terms energy: -154.913843 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -567.292032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042174 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.486 local terms energy: -145.470414 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -42.982 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -522.723927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232567 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -140.507 Base-Backbone interact. energy: 3.073 local terms energy: -133.146131 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -522.353115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402440 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.479 local terms energy: -132.403014 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -512.535945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716808 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -143.116 Base-Backbone interact. energy: 0.588 local terms energy: -133.595158 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -495.047323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.149367 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -140.841 Base-Backbone interact. energy: 0.529 local terms energy: -122.338492 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -37.901 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.901417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091200 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.001 local terms energy: -167.756246 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.553 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.961486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428046 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.411 local terms energy: -169.261150 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -589.018042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085031 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.076 local terms energy: -157.520276 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -591.062348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305259 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.154980 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -575.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439752 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.003 local terms energy: -148.818716 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -553.159938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519245 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.389 local terms energy: -144.196197 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -545.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998785 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.000 local terms energy: -146.561825 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -527.763059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369366 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.213 local terms energy: -133.136903 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -518.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514801 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -142.368 Base-Backbone interact. energy: 0.944 local terms energy: -141.435021 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -494.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024417 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -132.975 Base-Backbone interact. energy: 0.658 local terms energy: -127.478697 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 1.642 (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: 101 Temperature: 0.900000 Total energy: -608.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845948 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.219 local terms energy: -166.397572 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.896355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124071 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.002 local terms energy: -155.806839 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -595.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.922830 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.575 local terms energy: -157.466590 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.343 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -577.760981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027406 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.003 local terms energy: -148.965255 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -585.178656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740679 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.240 local terms energy: -154.507620 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -541.817195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773731 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -149.764 Base-Backbone interact. energy: -1.783 local terms energy: -145.899293 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 1.957 (S_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: 101 Temperature: 1.200000 Total energy: -553.374370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.374370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387830 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.213 local terms energy: -153.433019 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.164154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.331767 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -137.278 Base-Backbone interact. energy: -1.609 local terms energy: -131.577504 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.432 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -506.722475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415004 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.209 local terms energy: -128.397817 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -34.820 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -481.838676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.838676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142564 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -139.104 Base-Backbone interact. energy: 0.546 local terms energy: -118.498765 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878085 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.001 local terms energy: -168.779877 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -51.111 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.424399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514277 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.158 local terms energy: -160.616376 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.407 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455806 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.326 local terms energy: -156.017967 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -584.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121848 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.360 local terms energy: -158.530384 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -556.773309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089624 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -155.041 Base-Backbone interact. energy: 2.106 local terms energy: -143.226480 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -572.528365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761758 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.002 local terms energy: -153.577850 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -547.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958529 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.912 local terms energy: -133.622517 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -498.495042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115992 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -137.081 Base-Backbone interact. energy: -1.050 local terms energy: -133.953858 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -493.768542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.512731 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.267 local terms energy: -112.475983 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -512.832820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.381694 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -137.779 Base-Backbone interact. energy: 0.382 local terms energy: -131.626632 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -38.247 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -601.636723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272814 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.041 local terms energy: -164.959873 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701422 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.399772 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -591.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288854 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.000 local terms energy: -156.956660 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.338 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -562.264013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575454 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -159.385 Base-Backbone interact. energy: 1.302 local terms energy: -139.081478 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -44.064 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -591.814820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160396 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.001 local terms energy: -164.291976 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -561.612579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163525 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -153.642 Base-Backbone interact. energy: -1.295 local terms energy: -142.797403 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -574.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669564 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.122 local terms energy: -150.615089 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -517.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293797 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -144.444 Base-Backbone interact. energy: 1.145 local terms energy: -127.268738 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -518.646971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.646971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307577 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -139.206 Base-Backbone interact. energy: 5.090 local terms energy: -150.200971 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -504.439400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.439400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.396902 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -137.004 Base-Backbone interact. energy: 1.850 local terms energy: -128.445732 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -40.065 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295972 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.004 local terms energy: -164.156385 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.829793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230148 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.003 local terms energy: -159.174173 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -592.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680989 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.124 local terms energy: -161.265337 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.208 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -561.160461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703503 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -153.176 Base-Backbone interact. energy: 1.751 local terms energy: -141.851459 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -567.168684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549944 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.518 local terms energy: -147.372733 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -45.231 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.347677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598967 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.002 local terms energy: -139.869350 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -555.631327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091929 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.022 local terms energy: -157.229028 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.976 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: 104 Temperature: 1.250000 Total energy: -519.915854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.689236 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -132.086 Base-Backbone interact. energy: 1.499 local terms energy: -137.451796 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -513.526729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766248 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -143.541 Base-Backbone interact. energy: -1.082 local terms energy: -130.399589 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -495.484055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588526 (E_RNA) where: Base-Base interactions energy: -346.638 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.663 local terms energy: -151.287761 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356232 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.000 local terms energy: -166.278880 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.529810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754054 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -163.087 Base-Backbone interact. energy: 0.288 local terms energy: -162.400951 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.443 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.863684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244643 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.000 local terms energy: -162.475812 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -573.318078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625425 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.917 local terms energy: -137.068273 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -554.780843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441309 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -148.081 Base-Backbone interact. energy: -1.372 local terms energy: -145.031023 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -41.664 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -572.435898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851412 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.124 local terms energy: -150.345260 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.360 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -567.608405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791637 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.336 local terms energy: -146.330542 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -517.950925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.950925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258759 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -144.064 Base-Backbone interact. energy: 1.155 local terms energy: -139.814064 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -511.939229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.918565 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -141.957 Base-Backbone interact. energy: -1.157 local terms energy: -126.740433 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.158 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -500.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970601 (E_RNA) where: Base-Base interactions energy: -376.549 where: short stacking energy: -137.545 Base-Backbone interact. energy: 1.484 local terms energy: -127.905015 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. 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: -607.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772508 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.280 local terms energy: -167.681638 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.333626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687425 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.613 local terms energy: -165.360207 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -603.115523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497559 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -166.357301 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.233 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -568.971854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166515 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.668 local terms energy: -148.688663 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -563.056267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363581 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.248 local terms energy: -135.442786 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -48.573 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: 106 Temperature: 1.150000 Total energy: -539.195247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501278 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -148.826 Base-Backbone interact. energy: 0.609 local terms energy: -145.533536 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -565.794117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947550 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.297 local terms energy: -146.425939 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -46.707 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -528.387896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.387896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788813 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.377 local terms energy: -137.951955 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -499.758284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.758284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688367 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -121.580 Base-Backbone interact. energy: 0.967 local terms energy: -143.680166 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -497.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477937 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -135.198 Base-Backbone interact. energy: 0.039 local terms energy: -123.193773 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -600.835661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957201 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.002 local terms energy: -155.514932 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.924 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.221303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797656 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.003 local terms energy: -165.107165 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.548 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -594.034855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839895 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.291 local terms energy: -160.967059 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.974 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -562.172649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584791 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.316 local terms energy: -142.133063 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -43.638 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: 107 Temperature: 1.100000 Total energy: -586.914382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218332 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.117 local terms energy: -157.497489 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690950 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.003 local terms energy: -153.113838 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.615 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: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -537.926572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.926572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956769 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -157.382 Base-Backbone interact. energy: -1.234 local terms energy: -126.137499 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.030 (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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -498.784978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450216 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -138.190 Base-Backbone interact. energy: 1.682 local terms energy: -146.446190 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -523.377856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527250 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -147.603 Base-Backbone interact. energy: 5.077 local terms energy: -135.869598 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -485.661395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052474 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -143.847 Base-Backbone interact. energy: -2.096 local terms energy: -124.451986 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.355862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547407 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.042 local terms energy: -160.578262 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.413613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518950 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.006 local terms energy: -167.757401 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.611 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.279012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408110 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -165.417 Base-Backbone interact. energy: 0.150 local terms energy: -157.336752 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -578.376289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.376289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513529 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -159.050 Base-Backbone interact. energy: -1.380 local terms energy: -149.894721 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -576.431777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.431777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062370 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -144.713709 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.149 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: 108 Temperature: 1.150000 Total energy: -566.646934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216106 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.003 local terms energy: -138.112515 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -532.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459975 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -150.494 Base-Backbone interact. energy: 0.685 local terms energy: -132.008889 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.685703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186818 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.148 local terms energy: -120.522718 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -38.225 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -527.466572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.922305 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -151.347 Base-Backbone interact. energy: 1.082 local terms energy: -131.862320 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -504.730341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.111204 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -141.296 Base-Backbone interact. energy: 2.765 local terms energy: -132.233478 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -39.783 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.447925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.526894 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.013 local terms energy: -168.203758 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.081 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026439 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.588 local terms energy: -169.347449 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.071966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329864 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -161.133002 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544242 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.003 local terms energy: -158.321007 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.311758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611701 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.241 local terms energy: -141.195334 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.483 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: 109 Temperature: 1.150000 Total energy: -579.450937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873084 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.051 local terms energy: -159.914841 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -528.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.958447 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -136.834 Base-Backbone interact. energy: -2.537 local terms energy: -137.098711 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -533.648788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937613 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.676 local terms energy: -142.435096 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -39.763 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -520.070507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.070507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229195 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -144.523 Base-Backbone interact. energy: 1.956 local terms energy: -130.951955 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -500.832525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464645 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -144.381 Base-Backbone interact. energy: 0.097 local terms energy: -111.355860 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -38.012 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -606.311959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487275 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -167.488378 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.088 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: 110 Temperature: 0.950000 Total energy: -594.453678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598543 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.006 local terms energy: -158.390895 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.838 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539835 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.001 local terms energy: -161.850784 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -586.414793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689859 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.017 local terms energy: -145.148826 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -569.909663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176179 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.303 local terms energy: -155.695440 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -569.429980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141878 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -137.793841 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -535.488088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.488088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146201 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -146.652 Base-Backbone interact. energy: -2.388 local terms energy: -140.780646 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -41.815 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -519.314351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.999097 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -141.011 Base-Backbone interact. energy: 0.401 local terms energy: -126.555586 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -511.672927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.672927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490100 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -139.881 Base-Backbone interact. energy: -1.575 local terms energy: -125.943481 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -37.228 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -465.417829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.417829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.095732 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.239 local terms energy: -123.165586 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 5.678 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -612.458100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623756 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.010 local terms energy: -167.016458 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.505 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.139361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233283 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.042 local terms energy: -159.337026 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.806 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: 111 Temperature: 1.000000 Total energy: -585.915442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135603 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.010 local terms energy: -164.357111 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364401 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.009 local terms energy: -158.764728 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902520 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.905 local terms energy: -154.468494 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -44.420 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -567.432431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675203 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.248 local terms energy: -151.760157 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -531.343497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643938 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -147.537 Base-Backbone interact. energy: -2.759 local terms energy: -139.474705 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -523.921562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.844484 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -154.284 Base-Backbone interact. energy: 3.293 local terms energy: -137.109956 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -38.895 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: 111 Temperature: 1.300000 Total energy: -520.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585472 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.766 local terms energy: -130.581973 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.658 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -488.502020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.502020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.371538 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.105 local terms energy: -128.374944 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 4.870 (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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.414297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690693 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.000 local terms energy: -165.632294 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.322 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -596.587433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865728 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.123 local terms energy: -164.641850 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -579.421287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.421287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529613 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.007 local terms energy: -149.028608 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -579.196347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775733 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.002 local terms energy: -155.297685 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -569.586026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711981 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.178 local terms energy: -144.865127 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.659951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791016 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.181 local terms energy: -142.089134 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.675 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: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -536.117881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.464819 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -148.827 Base-Backbone interact. energy: 0.792 local terms energy: -129.869007 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -41.589 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -521.846790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.846790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.496456 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -143.810 Base-Backbone interact. energy: -1.128 local terms energy: -134.710595 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -509.662109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741513 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.268 local terms energy: -128.466980 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 4.079 (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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -518.150802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824790 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -146.998 Base-Backbone interact. energy: 0.397 local terms energy: -121.297872 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.879510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.879510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167326 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.007 local terms energy: -167.601357 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.512858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750443 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.000 local terms energy: -157.536398 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -598.192149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785695 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.617 local terms energy: -161.036086 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.925 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -581.821289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009779 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.460 local terms energy: -142.926204 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -51.138 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: 113 Temperature: 1.100000 Total energy: -579.985366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286169 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.001 local terms energy: -154.721047 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -555.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459196 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.636 local terms energy: -146.401583 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -45.595 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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -525.326925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308035 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.130 local terms energy: -129.114194 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -38.941 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -528.447028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057120 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -145.779 Base-Backbone interact. energy: -1.723 local terms energy: -130.993525 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -500.333499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.833055 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -135.008 Base-Backbone interact. energy: -2.268 local terms energy: -128.315124 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.677 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -483.627776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.627776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785246 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -130.723 Base-Backbone interact. energy: 5.844 local terms energy: -114.581612 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -36.886 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -610.136801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034306 (E_RNA) where: Base-Base interactions energy: -449.109 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.122 local terms energy: -161.803211 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -609.667689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940264 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -170.332326 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -592.699162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111682 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.212 local terms energy: -163.509964 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.301 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: 114 Temperature: 1.050000 Total energy: -592.463113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649480 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.003 local terms energy: -153.781668 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.175 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -561.386675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072123 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.345 local terms energy: -143.989953 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -45.664 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -569.180893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499935 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.415 local terms energy: -145.091544 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -513.657910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220621 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -146.185 Base-Backbone interact. energy: 0.268 local terms energy: -130.457358 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -518.816206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391188 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -137.541 Base-Backbone interact. energy: -1.187 local terms energy: -143.549082 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -485.320780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605029 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.940 local terms energy: -126.484694 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -489.674026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.674026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.860235 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.387 local terms energy: -116.838463 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 3.186 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -608.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744349 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.265528 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -603.337072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440397 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.041 local terms energy: -162.308771 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.477970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037524 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.657041 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -565.317841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653033 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.684 local terms energy: -150.651089 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -585.491968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672677 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.007 local terms energy: -159.204445 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -539.224056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759549 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -153.234 Base-Backbone interact. energy: 1.008 local terms energy: -133.244103 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -553.594799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077340 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.049 local terms energy: -141.243734 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -535.149483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152142 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.973 local terms energy: -150.201739 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -40.293 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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -513.894117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.806085 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.072 local terms energy: -132.601763 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 1.912 (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: 115 Temperature: 1.350000 Total energy: -483.160734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114721 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.795 local terms energy: -117.074444 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -614.993964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017188 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.156 local terms energy: -167.966823 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.198371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.370524 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.289 local terms energy: -167.692299 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -580.964771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050208 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.332 local terms energy: -148.773463 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -601.305288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424270 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.002 local terms energy: -154.923862 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.520 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340448 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.007 local terms energy: -157.006772 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -543.875039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973656 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -144.685 Base-Backbone interact. energy: 1.542 local terms energy: -145.733115 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -562.954550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287683 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -145.351015 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -533.438130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721383 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.121 local terms energy: -136.512440 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -38.570 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -479.366206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.366206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.176049 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -137.075 Base-Backbone interact. energy: -1.095 local terms energy: -125.885079 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -504.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654342 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.508 local terms energy: -148.601946 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697099 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.007 local terms energy: -165.527087 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.603 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -601.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716546 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.238 local terms energy: -170.987038 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -53.226 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -577.131707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502763 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.639 local terms energy: -150.532374 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.198757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825197 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.846989 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250431 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.123 local terms energy: -159.390940 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -571.676335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372266 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.003936 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -540.092470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.551812 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -156.348 Base-Backbone interact. energy: 3.205 local terms energy: -136.273412 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -520.671027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.339050 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.465 local terms energy: -143.285773 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.512 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -474.574311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.574311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.930514 (E_RNA) where: Base-Base interactions energy: -354.964 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.303 local terms energy: -129.663883 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -506.573030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520627 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -138.795 Base-Backbone interact. energy: 0.687 local terms energy: -135.187974 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -606.323855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372865 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -161.993248 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.017 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271099 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.000 local terms energy: -169.015159 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.953 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: 118 Temperature: 1.000000 Total energy: -601.626368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775990 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.004 local terms energy: -168.696921 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -573.874119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181182 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.705 local terms energy: -146.399377 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -576.209233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.334336 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.005 local terms energy: -141.787108 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.696 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -576.605639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707978 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.012 local terms energy: -151.887848 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -528.355202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.100819 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -141.908 Base-Backbone interact. energy: 5.852 local terms energy: -142.536114 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.964 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -512.055347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114903 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.417 local terms energy: -131.731036 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -517.398179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.398179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515517 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -141.418 Base-Backbone interact. energy: 1.849 local terms energy: -138.337269 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.795 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -465.181185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.181185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.150369 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.980 local terms energy: -115.095359 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -34.220 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670018 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.003 local terms energy: -165.889305 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.243604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808778 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -166.621828 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.050 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: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -594.282523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449087 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.122 local terms energy: -158.788592 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -587.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121696 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.003 local terms energy: -155.994570 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -561.773160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521136 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.215 local terms energy: -150.227223 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -42.819 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -573.446092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860942 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.044 local terms energy: -157.854173 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -539.776423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.776423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227595 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -149.655 Base-Backbone interact. energy: 0.240 local terms energy: -132.765819 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.590 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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -529.747758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518818 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -147.044 Base-Backbone interact. energy: 0.165 local terms energy: -131.127692 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -493.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463904 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.138 local terms energy: -123.578492 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -457.281753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.489938 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -126.395 Base-Backbone interact. energy: 2.232 local terms energy: -120.307318 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -601.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386091 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.004 local terms energy: -159.481174 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.871497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011026 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -155.935625 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -599.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683777 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.323 local terms energy: -169.588495 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.341 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.514807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943875 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.047 local terms energy: -161.192708 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -568.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305022 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.293 local terms energy: -147.176344 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -570.856176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507472 (E_RNA) where: Base-Base interactions energy: -415.632 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.002 local terms energy: -155.872912 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.431 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -520.012873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.012873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.747532 (E_RNA) where: Base-Base interactions energy: -393.375 where: short stacking energy: -145.604 Base-Backbone interact. energy: -1.216 local terms energy: -129.194626 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -529.468037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937105 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -144.497 Base-Backbone interact. energy: 2.184 local terms energy: -140.966701 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -478.713538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509741 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -134.816 Base-Backbone interact. energy: 1.236 local terms energy: -127.340791 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -505.648834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.648834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.729211 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.668 local terms energy: -136.401325 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 2.080 (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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.386676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532020 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.002 local terms energy: -164.632261 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -596.741704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120826 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.001 local terms energy: -162.178540 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -591.768848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.768848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955659 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -154.228621 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.368 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.034840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493267 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.043 local terms energy: -157.723152 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -564.600342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877633 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.240 local terms energy: -140.998009 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -572.403996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594610 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.000 local terms energy: -145.598478 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -521.705825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.705825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804786 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.757 local terms energy: -131.792544 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -487.002276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.110023 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.067 local terms energy: -117.770675 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -458.166693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.166693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768617 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.070 local terms energy: -118.923859 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 4.602 (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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -492.541930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283006 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.867 local terms energy: -129.189432 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -36.376 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -602.966372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044204 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -161.646274 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906746 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.041 local terms energy: -170.762573 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594713 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.238 local terms energy: -166.798988 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.376 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -589.767528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278449 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.000 local terms energy: -157.445154 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -574.696913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920276 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.000 local terms energy: -156.198036 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -553.322133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.225651 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.079 local terms energy: -142.028875 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.915 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -549.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027080 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -144.165 Base-Backbone interact. energy: -1.721 local terms energy: -142.152044 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -520.801759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199456 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.115 local terms energy: -133.829902 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -481.863520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.712196 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -133.928 Base-Backbone interact. energy: 0.262 local terms energy: -130.608821 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 3.849 (S_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: 122 Temperature: 1.350000 Total energy: -476.485273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.485273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.075992 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.762 local terms energy: -118.360134 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -612.794828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055073 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.000 local terms energy: -173.072895 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824123 (E_RNA) where: Base-Base interactions energy: -445.657 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.007 local terms energy: -155.159839 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.477788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972560 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.269844 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -591.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225204 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.000 local terms energy: -153.127136 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.723 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -584.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188607 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.123 local terms energy: -149.817486 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212164 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.069 local terms energy: -154.037298 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -536.224118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141878 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.086 local terms energy: -140.640501 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -514.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805636 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.474 local terms energy: -129.165398 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -497.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734636 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -134.402 Base-Backbone interact. energy: 2.468 local terms energy: -117.612763 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -475.338492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916126 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -131.782 Base-Backbone interact. energy: 1.732 local terms energy: -123.155623 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -605.911255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089181 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.008 local terms energy: -161.024497 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.416 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.273844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671233 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.122 local terms energy: -159.361098 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.456 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -596.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313543 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.230156 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859444 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -150.825254 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.955 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -562.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058362 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.008 local terms energy: -146.927486 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -573.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531680 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.002 local terms energy: -150.379223 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -538.564569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.564569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548795 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.442 local terms energy: -140.031553 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -517.367417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.367417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.152047 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.007 local terms energy: -135.386378 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.371 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -498.897474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.897474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986529 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.338 local terms energy: -121.724570 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -465.710835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.645295 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.304 local terms energy: -118.219617 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -37.367 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -608.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522045 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.399 local terms energy: -174.387863 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -47.249 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.894349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083547 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.914467 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.946 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: 125 Temperature: 1.000000 Total energy: -585.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588942 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.282 local terms energy: -148.766219 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -586.793620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999602 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.211 local terms energy: -152.847390 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -558.676692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858466 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.156 local terms energy: -137.011005 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -46.821 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -571.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846950 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.170 local terms energy: -140.596656 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -51.175 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -549.624024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480123 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.999 local terms energy: -135.367421 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.149 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -520.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147030 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -144.138 Base-Backbone interact. energy: -1.027 local terms energy: -135.213662 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -500.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298727 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -138.308 Base-Backbone interact. energy: 4.297 local terms energy: -132.707822 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -468.508916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515433 (E_RNA) where: Base-Base interactions energy: -364.056 where: short stacking energy: -126.269 Base-Backbone interact. energy: 3.451 local terms energy: -109.911167 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.640932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211005 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.123 local terms energy: -165.672126 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.377 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.580558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691106 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.082 local terms energy: -154.257276 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.136 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -598.837709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232760 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.001 local terms energy: -163.766006 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.113758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138024 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.060 local terms energy: -148.894334 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.183407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477987 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.159 local terms energy: -156.379594 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -564.050585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263190 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.003 local terms energy: -150.901974 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -541.508701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.429540 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.091 local terms energy: -152.365880 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -517.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862423 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -127.144 Base-Backbone interact. energy: 1.496 local terms energy: -134.698098 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -460.091601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715494 (E_RNA) where: Base-Base interactions energy: -345.513 where: short stacking energy: -122.210 Base-Backbone interact. energy: 3.501 local terms energy: -118.703747 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -498.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593837 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -130.300 Base-Backbone interact. energy: -1.059 local terms energy: -123.955864 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024629 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.006 local terms energy: -168.001493 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.229 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.389493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.389493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611717 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.001 local terms energy: -167.693385 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -592.690953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244678 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.003 local terms energy: -159.823434 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.957 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -587.927494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446104 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.616 local terms energy: -155.562368 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -569.637208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023294 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.005 local terms energy: -141.829372 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -549.072119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832396 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -154.962 Base-Backbone interact. energy: 1.320 local terms energy: -135.583514 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.486 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -548.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375422 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.014 local terms energy: -133.019593 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -504.755699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.755699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992934 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -140.847 Base-Backbone interact. energy: -2.077 local terms energy: -130.465520 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -472.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196049 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.019 local terms energy: -125.662825 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -498.868751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.868751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991477 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -142.413 Base-Backbone interact. energy: -1.060 local terms energy: -133.011667 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.477086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983208 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.000 local terms energy: -171.058818 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480381 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.000 local terms energy: -165.689875 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -595.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682551 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.280 local terms energy: -155.162579 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.274096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463442 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.867914 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -558.377044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812893 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.659 local terms energy: -139.766545 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -39.691 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762722 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.295 local terms energy: -156.747866 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.431526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570450 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.017 local terms energy: -122.443588 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -543.800161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.800161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332822 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -150.974 Base-Backbone interact. energy: -1.606 local terms energy: -136.526324 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -502.503849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.503849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624266 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.453 local terms energy: -131.181724 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -468.132482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.607878 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -134.251 Base-Backbone interact. energy: 0.434 local terms energy: -111.522208 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586989 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.935870 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -612.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064145 (E_RNA) where: Base-Base interactions energy: -452.784 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.001 local terms energy: -160.279036 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -587.336534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690177 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -156.098104 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.763 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.005249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332801 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -162.148902 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -551.122791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849490 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -153.032 Base-Backbone interact. energy: 0.039 local terms energy: -141.369919 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -40.886 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -575.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447401 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.870725 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.901 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -552.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102527 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.001 local terms energy: -144.210462 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -44.980 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -523.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728335 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -145.288 Base-Backbone interact. energy: -1.541 local terms energy: -120.387190 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -495.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405891 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.683 local terms energy: -124.244297 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -34.316 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -452.605752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419334 (E_RNA) where: Base-Base interactions energy: -348.622 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.024 local terms energy: -106.773033 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -605.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418967 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.010 local terms energy: -160.350579 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.706 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512677 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.041 local terms energy: -159.586136 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.229 (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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -589.128824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385640 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -160.665344 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -588.133432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434605 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -157.771222 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.048 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -571.380656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644505 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.042 local terms energy: -154.501539 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -551.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929840 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.081 local terms energy: -134.120390 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.411 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -539.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725277 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.843 local terms energy: -134.577172 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -37.961 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -534.892658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.194195 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.001 local terms energy: -141.477882 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -498.486559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.486559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959744 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -133.031 Base-Backbone interact. energy: 2.979 local terms energy: -127.690415 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -39.948 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -447.604719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.604719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.539561 (E_RNA) where: Base-Base interactions energy: -323.154 where: short stacking energy: -118.340 Base-Backbone interact. energy: 0.623 local terms energy: -129.009209 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618880 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.534 local terms energy: -172.789684 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -590.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226640 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.044 local terms energy: -158.950536 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.154 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: 131 Temperature: 1.000000 Total energy: -593.395459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523975 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -156.428827 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415956 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.362956 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -591.311768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377981 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.607 local terms energy: -156.814209 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -536.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491457 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -139.857 Base-Backbone interact. energy: 3.009 local terms energy: -145.081764 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -537.406156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082476 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -145.223 Base-Backbone interact. energy: -1.750 local terms energy: -148.607136 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -542.718142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643283 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.002 local terms energy: -140.503141 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -499.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.297349 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.027 local terms energy: -143.114489 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.123 (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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -461.391062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.855844 (E_RNA) where: Base-Base interactions energy: -334.343 where: short stacking energy: -124.360 Base-Backbone interact. energy: 1.190 local terms energy: -131.702559 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.012896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232763 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.042 local terms energy: -170.799760 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -588.297645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540818 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.010 local terms energy: -156.897058 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.613346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953725 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.123 local terms energy: -165.023166 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.339324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663346 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.216 local terms energy: -153.211064 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -584.286648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716896 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.005 local terms energy: -157.194680 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -551.124179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.909284 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -151.301 Base-Backbone interact. energy: 0.528 local terms energy: -146.239020 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -557.985842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486705 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.042 local terms energy: -146.403875 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -526.493212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860349 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -142.862 Base-Backbone interact. energy: -1.145 local terms energy: -134.872216 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.882 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.872913 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -129.924 Base-Backbone interact. energy: 0.231 local terms energy: -129.230605 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -467.516053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.516053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408008 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -121.963 Base-Backbone interact. energy: 5.595 local terms energy: -134.606500 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -605.796056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922901 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -156.236856 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.479 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -596.061280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063459 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.007 local terms energy: -156.992926 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -586.182669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249236 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.042 local terms energy: -154.987132 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.854363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151443 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.284 local terms energy: -161.723654 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -581.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236653 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -163.157571 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -547.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909553 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -140.542 Base-Backbone interact. energy: -1.612 local terms energy: -145.940182 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -560.994781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753915 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.158 local terms energy: -143.946163 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -479.644390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.644390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354598 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -127.342 Base-Backbone interact. energy: 0.503 local terms energy: -122.728671 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -529.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778456 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.986 local terms energy: -133.559343 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -488.657315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458938 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -126.871 Base-Backbone interact. energy: 0.343 local terms energy: -142.441812 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487539 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.041 local terms energy: -164.745407 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -52.967 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -601.367801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834667 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.042 local terms energy: -167.421029 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -585.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317027 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.003 local terms energy: -159.966019 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080495 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.043 local terms energy: -157.518573 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.871 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -577.350724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891378 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.004 local terms energy: -160.825596 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -548.561070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011891 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -151.034 Base-Backbone interact. energy: 2.263 local terms energy: -140.713580 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -41.742 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -563.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095130 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.165 local terms energy: -139.688567 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -492.609382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.609382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.174195 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -126.409 Base-Backbone interact. energy: 1.099 local terms energy: -122.762871 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -527.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279134 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.703 local terms energy: -138.249227 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -507.155536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747844 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -140.021 Base-Backbone interact. energy: 5.751 local terms energy: -123.980408 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.286684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483722 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.003 local terms energy: -160.476918 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.359 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: 135 Temperature: 0.950000 Total energy: -603.239748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350456 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.000 local terms energy: -162.546454 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.506 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -587.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459140 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.055 local terms energy: -146.982329 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.625495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.625495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040653 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.264 local terms energy: -164.372270 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.119943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385095 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.123 local terms energy: -147.333292 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -583.875953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475570 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -153.801746 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -545.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262586 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -148.170 Base-Backbone interact. energy: 0.720 local terms energy: -145.186977 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -42.385 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -523.258529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926897 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -151.206 Base-Backbone interact. energy: -1.516 local terms energy: -122.070254 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -42.738 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -465.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701923 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -126.303 Base-Backbone interact. energy: 4.377 local terms energy: -112.705791 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -487.713348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.713348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268096 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.058 local terms energy: -109.154458 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -597.532246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647405 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.001 local terms energy: -163.959544 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.115 (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: 136 Temperature: 0.950000 Total energy: -598.152607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389275 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.001 local terms energy: -163.619723 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -602.417117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499337 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.005 local terms energy: -163.088503 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880033 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.076 local terms energy: -141.703720 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -571.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858263 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.021 local terms energy: -150.039343 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -565.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493229 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.002 local terms energy: -145.315785 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -536.048092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860789 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.121 local terms energy: -141.309179 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -531.889111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607982 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -146.813 Base-Backbone interact. energy: 1.917 local terms energy: -137.378017 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -40.631 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -512.986766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.986766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759767 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.253 local terms energy: -129.270116 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -41.407 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -468.356374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.356374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117672 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -138.538 Base-Backbone interact. energy: 2.772 local terms energy: -121.247735 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 11.761 (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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -599.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952474 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.041 local terms energy: -159.291261 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.488 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -606.683167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776716 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.000 local terms energy: -172.320144 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -51.619 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: 137 Temperature: 1.000000 Total energy: -591.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700370 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.004 local terms energy: -158.126698 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -582.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208095 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.608 local terms energy: -155.521082 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.156 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -568.493970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810361 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.518 local terms energy: -142.026136 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722369 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.001 local terms energy: -148.085135 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.164862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681400 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -145.217 Base-Backbone interact. energy: -1.385 local terms energy: -139.820510 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -500.174620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.174620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.255496 (E_RNA) where: Base-Base interactions energy: -374.108 where: short stacking energy: -131.229 Base-Backbone interact. energy: 1.349 local terms energy: -134.699586 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -513.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010699 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -138.911 Base-Backbone interact. energy: -1.136 local terms energy: -127.892161 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.108 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -459.394424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.394424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723214 (E_RNA) where: Base-Base interactions energy: -337.757 where: short stacking energy: -121.864 Base-Backbone interact. energy: 0.526 local terms energy: -127.492524 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.856598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965621 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.459495 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -612.981663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050698 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -167.865330 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.321689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444929 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.858147 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -579.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441099 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.003 local terms energy: -155.260993 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -569.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818187 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.002 local terms energy: -138.392898 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -561.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350078 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.238 local terms energy: -144.557896 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -513.097357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232748 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.315 local terms energy: -121.489809 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -524.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082254 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -144.749 Base-Backbone interact. energy: 0.675 local terms energy: -127.608422 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -504.001152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.469295 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -135.514 Base-Backbone interact. energy: 0.284 local terms energy: -124.516743 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.148 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -489.431061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.431061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093740 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.465 local terms energy: -120.650576 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -594.885731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182919 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.240 local terms energy: -147.613870 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -595.053850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473531 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.000 local terms energy: -161.549879 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -599.245715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719393 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.006 local terms energy: -169.122645 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.541179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819013 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -157.134426 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.348 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.370271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397149 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.002 local terms energy: -142.851820 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.692 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -566.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354412 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.280 local terms energy: -148.003939 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -516.618531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.156484 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.618 local terms energy: -131.741343 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -535.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656695 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -143.452 Base-Backbone interact. energy: 0.181 local terms energy: -146.134884 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.394 (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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -488.225342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.926299 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -141.389 Base-Backbone interact. energy: 2.169 local terms energy: -133.679685 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -507.558378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.558378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976205 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -146.029 Base-Backbone interact. energy: 3.549 local terms energy: -127.635428 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -601.422159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935928 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -169.438875 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -596.934086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970528 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.460482 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -605.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624212 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.002 local terms energy: -167.561155 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.594 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -592.072125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611626 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.011 local terms energy: -159.270144 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.433762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781037 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.006 local terms energy: -155.750394 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.165 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -574.625947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955876 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.124 local terms energy: -149.476360 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -541.055723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739913 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -156.337 Base-Backbone interact. energy: 0.770 local terms energy: -137.770651 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -41.020 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.986513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.986513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456359 (E_RNA) where: Base-Base interactions energy: -376.486 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.459 local terms energy: -134.429206 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -39.308 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -498.219182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827957 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -131.477 Base-Backbone interact. energy: 1.111 local terms energy: -129.267658 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -507.924288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563557 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.144 local terms energy: -134.293602 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.551673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873516 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.041 local terms energy: -167.089528 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -594.926861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252047 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.128 local terms energy: -162.136741 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -591.980081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473227 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.271563 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.499 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -582.858861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032230 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.171 local terms energy: -155.292398 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -579.114684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364714 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -145.268681 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -579.895507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016022 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.239 local terms energy: -155.153601 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -538.124765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031298 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.550 local terms energy: -136.847810 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -499.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454519 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.443 local terms energy: -133.405401 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.878538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582766 (E_RNA) where: Base-Base interactions energy: -365.225 where: short stacking energy: -128.069 Base-Backbone interact. energy: 4.194 local terms energy: -133.551924 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -528.291224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.291224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825610 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -149.563 Base-Backbone interact. energy: 1.010 local terms energy: -131.916286 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.640 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -612.114085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.302241 (E_RNA) where: Base-Base interactions energy: -442.312 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.502 local terms energy: -169.488915 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.344 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.011269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319381 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.852207 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -593.580195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784615 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.000 local terms energy: -165.018687 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.674694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911167 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.240 local terms energy: -153.435505 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445422 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.018 local terms energy: -152.576325 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.514 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -576.645285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221828 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.001 local terms energy: -151.783578 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.026019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493359 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -142.696 Base-Backbone interact. energy: 2.403 local terms energy: -135.789854 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -512.315394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115937 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.812 local terms energy: -141.394478 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -537.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781456 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.162 local terms energy: -137.693102 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -496.271022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.726006 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.165 local terms energy: -124.985304 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014612 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -166.859382 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -596.047615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174429 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.000 local terms energy: -162.652480 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.145082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206273 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.726039 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -581.009565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763361 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.127 local terms energy: -147.189777 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.778 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -574.583439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090161 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.006 local terms energy: -156.419107 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -580.212567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966760 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.000 local terms energy: -152.598707 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -540.608832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000592 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -152.107 Base-Backbone interact. energy: 1.194 local terms energy: -143.461641 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -514.386393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647366 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.454 local terms energy: -127.436713 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -478.554367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.554367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698987 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -125.389 Base-Backbone interact. energy: 3.040 local terms energy: -122.569352 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -475.810195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.810195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084593 (E_RNA) where: Base-Base interactions energy: -347.354 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.260 local terms energy: -130.470355 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -617.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.583564 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.005 local terms energy: -169.104368 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.182 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: 144 Temperature: 0.950000 Total energy: -607.590853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701486 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.000 local terms energy: -172.250181 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -596.581947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670958 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.243 local terms energy: -159.203660 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.669 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -576.439696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708584 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.000 local terms energy: -152.594086 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.368 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -583.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250208 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.404 local terms energy: -153.448916 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760226 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.010 local terms energy: -147.651933 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -533.720088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.972915 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.292 local terms energy: -132.371813 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.113 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -526.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911799 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -153.117 Base-Backbone interact. energy: 2.578 local terms energy: -131.120739 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -38.030 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -490.370212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.370212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603921 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -134.191 Base-Backbone interact. energy: 1.582 local terms energy: -121.871507 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -478.295071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.083423 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -133.049 Base-Backbone interact. energy: 1.177 local terms energy: -122.266161 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -605.748087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010069 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.004 local terms energy: -164.377834 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.466 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319228 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.004 local terms energy: -163.950666 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.328 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -602.123576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438022 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.568 local terms energy: -163.393010 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.362 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -579.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840420 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.703051 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -577.032330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231087 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -151.480812 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.903 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -577.197511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534601 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.575 local terms energy: -157.815637 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -535.317032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101647 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -152.618 Base-Backbone interact. energy: 2.953 local terms energy: -132.138471 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -524.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.269007 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -146.944 Base-Backbone interact. energy: 1.780 local terms energy: -126.068532 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -487.204239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037485 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -139.801 Base-Backbone interact. energy: 1.484 local terms energy: -121.336138 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -478.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514350 (E_RNA) where: Base-Base interactions energy: -352.825 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.680 local terms energy: -126.009137 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -35.809 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -595.671933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744325 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.390780 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.348 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472866 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.290 local terms energy: -161.773423 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.358 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050018 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.002 local terms energy: -151.516421 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -594.483708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792877 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.000 local terms energy: -158.376420 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -581.460641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775785 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.407499 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.977 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -572.086238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534290 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.002 local terms energy: -148.963895 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.376 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -539.146731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865581 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.952 local terms energy: -142.395000 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.820 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -518.533563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487305 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.139 local terms energy: -126.964026 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -36.122 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -479.365028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.365028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.592321 (E_RNA) where: Base-Base interactions energy: -360.014 where: short stacking energy: -130.359 Base-Backbone interact. energy: 1.127 local terms energy: -123.705450 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -501.623591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.603019 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -144.671 Base-Backbone interact. energy: 0.029 local terms energy: -140.701996 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.276606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312822 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -159.894542 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.432346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475523 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -166.733 Base-Backbone interact. energy: 0.733 local terms energy: -159.703625 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.094886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157035 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.097 local terms energy: -163.541367 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -592.101869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508907 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.322 local terms energy: -159.809719 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.830 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.612075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925378 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.003 local terms energy: -151.944108 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.797 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -568.582735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832529 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.575 local terms energy: -151.156058 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.688 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -534.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230046 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -155.722 Base-Backbone interact. energy: 0.149 local terms energy: -131.413786 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.399 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -509.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907123 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.531 local terms energy: -134.818977 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.520 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -511.939117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.862768 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.170 local terms energy: -126.195593 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -491.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490571 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.615 local terms energy: -118.822831 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -604.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298305 (E_RNA) where: Base-Base interactions energy: -446.711 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.280 local terms energy: -157.791785 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -593.940590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216294 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.003 local terms energy: -161.708796 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -594.767804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082819 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.003 local terms energy: -160.391066 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -578.328706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723924 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.488 local terms energy: -147.889349 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -586.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145912 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.165 local terms energy: -158.795117 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -578.192308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907969 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.002 local terms energy: -155.778930 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.739 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -519.150520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.150520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600018 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.301 local terms energy: -139.348713 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -527.815492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.815492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527074 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -143.239 Base-Backbone interact. energy: -1.176 local terms energy: -123.088137 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -506.318650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.318650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307064 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -140.735 Base-Backbone interact. energy: 0.465 local terms energy: -140.240238 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -36.500 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -507.309437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363009 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -138.161 Base-Backbone interact. energy: 2.908 local terms energy: -120.894242 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.500 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.546681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.546681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658694 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.000 local terms energy: -166.873178 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828428 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.245 local terms energy: -159.060046 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -599.418386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496861 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -163.708869 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.827 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -583.110012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618022 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.000 local terms energy: -156.546870 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.759 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -577.924906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165376 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.005 local terms energy: -155.869764 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -518.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762557 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.754 local terms energy: -132.692438 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -38.103 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -571.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992426 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -151.462006 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -524.597873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223222 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.796 local terms energy: -140.998527 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.307 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -522.415727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.235985 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -141.203 Base-Backbone interact. energy: 1.371 local terms energy: -138.867054 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.820 (S_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: 149 Temperature: 1.350000 Total energy: -505.627459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.627459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428506 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -140.503 Base-Backbone interact. energy: 3.567 local terms energy: -136.435732 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -618.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.389756 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.000 local terms energy: -172.070305 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -608.993152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.993152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162432 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.126 local terms energy: -165.990616 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.026 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.365815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470678 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.292690 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.007 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.591625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157787 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.000 local terms energy: -158.961827 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.639 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -575.348047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619350 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.239 local terms energy: -151.418096 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -524.365154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.715081 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.373 local terms energy: -136.079011 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -565.806095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860683 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.000 local terms energy: -154.273345 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -512.467181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452749 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -143.284 Base-Backbone interact. energy: 0.014 local terms energy: -135.843474 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.119 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -493.048521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.225600 (E_RNA) where: Base-Base interactions energy: -363.334 where: short stacking energy: -136.711 Base-Backbone interact. energy: 2.913 local terms energy: -134.804966 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.177 (S_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: 150 Temperature: 1.350000 Total energy: -496.822290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.822290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851673 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.847 local terms energy: -121.908850 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -39.566 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.704248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931417 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.122497 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.518394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775258 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -166.936817 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.025 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -581.647332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051885 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.128 local terms energy: -152.763213 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -583.882820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052097 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.004 local terms energy: -156.669375 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.293 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -581.387887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746703 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.896387 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577303 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -155.158083 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.540 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -501.422147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053396 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -140.313 Base-Backbone interact. energy: 0.381 local terms energy: -124.266824 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.319499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.556287 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.234 local terms energy: -142.572562 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -502.138919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415772 (E_RNA) where: Base-Base interactions energy: -380.469 where: short stacking energy: -146.460 Base-Backbone interact. energy: 0.222 local terms energy: -123.169238 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -511.251564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.816301 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.435 local terms energy: -110.434368 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -600.706642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933058 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.015 local terms energy: -157.278015 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -593.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404566 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.050 local terms energy: -155.891948 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.806 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.603327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685420 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.008 local terms energy: -156.531849 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -581.463496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568519 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.577 local terms energy: -156.497273 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.856035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123551 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.002 local terms energy: -157.066696 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.599 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: 152 Temperature: 1.150000 Total energy: -568.440293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985176 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.006 local terms energy: -147.317229 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.815290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563983 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -145.022 Base-Backbone interact. energy: 2.518 local terms energy: -138.323769 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 2.749 (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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -481.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381931 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -131.007 Base-Backbone interact. energy: 3.630 local terms energy: -120.227743 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -476.864269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386871 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.646 local terms energy: -122.924881 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -507.800668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.800668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951070 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -133.194 Base-Backbone interact. energy: -1.057 local terms energy: -131.228700 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -604.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426258 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.280 local terms energy: -169.964477 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.950695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303121 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.959066 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -585.154341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701507 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -162.045 Base-Backbone interact. energy: 0.799 local terms energy: -156.268488 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -577.350613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550890 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.578 local terms energy: -159.541215 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -574.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861091 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.011 local terms energy: -154.894871 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -579.635697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839278 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.076 local terms energy: -150.327413 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -527.067936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795817 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.901 local terms energy: -138.204526 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -515.196662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441221 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -138.165 Base-Backbone interact. energy: 0.459 local terms energy: -132.152215 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.726473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499323 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -131.529 Base-Backbone interact. energy: 0.324 local terms energy: -126.492772 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 4.773 (S_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: 153 Temperature: 1.350000 Total energy: -500.587557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.587557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190475 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -137.540 Base-Backbone interact. energy: 7.973 local terms energy: -129.332165 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -39.086 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.886119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097888 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.002 local terms energy: -163.159351 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.148 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.199392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493800 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.514902 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.654 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -594.784587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241665 (E_RNA) where: Base-Base interactions energy: -428.236 where: short stacking energy: -165.664 Base-Backbone interact. energy: 0.270 local terms energy: -168.060778 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -586.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061902 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.000 local terms energy: -159.628279 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.246330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465234 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -147.383078 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.241 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -564.472494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980622 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.481 local terms energy: -149.964451 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -525.056255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583925 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.693 local terms energy: -136.509254 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -520.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460230 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -146.769 Base-Backbone interact. energy: 0.560 local terms energy: -124.373399 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -516.457706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944817 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -144.085 Base-Backbone interact. energy: 2.212 local terms energy: -131.122065 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -488.857173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.857173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972901 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.708 local terms energy: -114.870356 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -38.203 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.256255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746720 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.983657 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.757 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.706221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862083 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.213675 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.240868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438138 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.004 local terms energy: -156.858651 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.167145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298818 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.020 local terms energy: -149.373831 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -581.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960608 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.025 local terms energy: -160.686000 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.168547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325461 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.587 local terms energy: -157.386149 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -535.636895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.636895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816874 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -141.341 Base-Backbone interact. energy: -1.055 local terms energy: -135.773251 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -527.243327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740417 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.509 local terms energy: -139.056131 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -505.259281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.984494 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -140.767 Base-Backbone interact. energy: 0.187 local terms energy: -127.632900 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -492.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.847809 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -132.140 Base-Backbone interact. energy: 0.227 local terms energy: -131.592075 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.481116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716284 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.284 local terms energy: -160.924395 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.521 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -595.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814699 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.476 local terms energy: -160.619770 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.609832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991360 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.125 local terms energy: -157.140105 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.932 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -589.451841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886642 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.031 local terms energy: -158.905461 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -591.335294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545435 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.238 local terms energy: -156.913063 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.198538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486267 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.003 local terms energy: -149.963790 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -532.670113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590793 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.764 local terms energy: -131.090041 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -37.667 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178406 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.081 local terms energy: -135.257749 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.123 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -496.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436295 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.131 local terms energy: -126.268827 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -504.281500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.281500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790067 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.321 local terms energy: -124.586439 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 5.509 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -605.498430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541688 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.002 local terms energy: -165.861093 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -594.681575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.681575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332877 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.239 local terms energy: -161.266207 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.968 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.476521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291785 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.004 local terms energy: -167.095474 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.158 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -584.085004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369077 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.255 local terms energy: -159.716096 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -579.226584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059082 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.290141 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.509886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610429 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.129 local terms energy: -154.799105 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -536.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043593 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.912 local terms energy: -133.469088 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.484 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -522.013597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763610 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -142.624 Base-Backbone interact. energy: -1.215 local terms energy: -136.569028 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.366 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -502.580030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.580030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832448 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.475 local terms energy: -116.141315 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -486.377146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.951646 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -138.861 Base-Backbone interact. energy: 0.096 local terms energy: -120.256720 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -38.096 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.574459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.574459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723469 (E_RNA) where: Base-Base interactions energy: -443.918 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.016 local terms energy: -167.440360 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.149 (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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.810368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844102 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.165 local terms energy: -159.906396 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -581.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.585622 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.050 local terms energy: -159.502999 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.192324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496321 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.002 local terms energy: -165.277901 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.170901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535256 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.159 local terms energy: -153.761585 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -583.666541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.666541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776231 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.015 local terms energy: -147.497807 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -513.774034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.166936 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -140.420 Base-Backbone interact. energy: -1.410 local terms energy: -131.143958 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -526.480555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.480555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208686 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -149.091 Base-Backbone interact. energy: 1.207 local terms energy: -122.663063 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -44.474 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -509.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.965217 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -137.183 Base-Backbone interact. energy: 0.495 local terms energy: -129.531959 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -495.806967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.806967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098090 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.679 local terms energy: -131.220258 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.585642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031227 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.437529 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.655495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837476 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.575 local terms energy: -163.026108 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.112 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -595.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849688 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.245 local terms energy: -158.143195 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -594.514062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012198 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.322 local terms energy: -162.715998 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.037 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -580.027118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211598 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.004 local terms energy: -148.352519 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.075 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -570.063204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598378 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.043 local terms energy: -143.966315 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -527.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518968 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.481 local terms energy: -135.655217 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 2.597 (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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -510.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.583839 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -135.322 Base-Backbone interact. energy: 1.116 local terms energy: -136.748802 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -516.008914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804702 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.051 local terms energy: -128.046708 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -492.016999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.024108 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.351 local terms energy: -126.967064 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.056 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -598.549574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767853 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.000 local terms energy: -156.641568 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.941848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961013 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.237185 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.821 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -594.685581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880798 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.277104 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.028444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321809 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -156.596 Base-Backbone interact. energy: 0.042 local terms energy: -162.454316 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.461 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -576.776714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888982 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.241 local terms energy: -142.445124 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.414 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -580.021268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256423 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.324 local terms energy: -152.186595 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -525.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616913 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -146.379 Base-Backbone interact. energy: -1.177 local terms energy: -129.975315 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -37.133 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -514.592687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597638 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -142.047 Base-Backbone interact. energy: 1.502 local terms energy: -130.280093 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -498.355033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.355033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.476381 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -145.569 Base-Backbone interact. energy: 4.659 local terms energy: -115.868983 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -515.349883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984096 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.872 local terms energy: -129.256465 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -38.571 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -597.763024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862227 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.167 local terms energy: -156.317644 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624504 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.001 local terms energy: -161.591480 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.336 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -595.006388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491143 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.000 local terms energy: -166.661608 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.246017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313679 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.001 local terms energy: -152.554817 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.376567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571919 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.287 local terms energy: -157.258773 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -574.502861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739427 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.011 local terms energy: -149.406121 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.601 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.935947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.935947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315720 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -145.597 Base-Backbone interact. energy: 2.573 local terms energy: -129.128199 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 3.380 (S_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: 161 Temperature: 1.250000 Total energy: -520.766869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.994275 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.659 local terms energy: -131.141821 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -483.601155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719488 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -129.192 Base-Backbone interact. energy: 0.912 local terms energy: -129.283591 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -487.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.297327 (E_RNA) where: Base-Base interactions energy: -365.019 where: short stacking energy: -137.240 Base-Backbone interact. energy: -2.138 local terms energy: -122.140504 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.694 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.776132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067013 (E_RNA) where: Base-Base interactions energy: -449.829 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.002 local terms energy: -157.499520 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -589.796337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188804 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.284 local terms energy: -159.494355 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -601.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457254 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.001 local terms energy: -159.247413 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.219 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.874315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566608 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.980616 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453298 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.002 local terms energy: -154.947197 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.793 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -575.948312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119092 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.157 local terms energy: -150.547891 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.489397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.489397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227653 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.951 local terms energy: -132.841845 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -520.067374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986734 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -150.484 Base-Backbone interact. energy: 1.984 local terms energy: -136.872409 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -503.238660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320934 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -133.787 Base-Backbone interact. energy: -1.008 local terms energy: -132.149979 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 3.082 (S_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: 162 Temperature: 1.350000 Total energy: -495.343398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.343398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.718767 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -139.485 Base-Backbone interact. energy: 6.454 local terms energy: -118.906318 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.861 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -603.462867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.743685 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.326 local terms energy: -154.410988 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.723 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -604.456250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564119 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.001 local terms energy: -163.000234 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.432 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.664043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743981 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.001 local terms energy: -164.508202 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.757963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871979 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.001 local terms energy: -149.197124 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.235 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.384692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908230 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.649 local terms energy: -157.952465 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -581.765044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389994 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -143.352125 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.452 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -529.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358906 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -144.585 Base-Backbone interact. energy: 1.165 local terms energy: -134.347117 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.005 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -531.072960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.072960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563313 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -139.123 Base-Backbone interact. energy: 3.549 local terms energy: -138.901904 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.549 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -512.345868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.345868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.210213 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.643 local terms energy: -132.141705 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -478.142428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.339355 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -125.453 Base-Backbone interact. energy: 8.374 local terms energy: -127.635958 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.589396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849567 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.578 local terms energy: -158.914581 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.078 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -596.929939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949316 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -170.407053 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.879 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -577.647716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342014 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.471714 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.366 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -569.487384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781688 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.339205 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -584.599463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.784106 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.469 local terms energy: -151.156015 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.968718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453684 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.002 local terms energy: -153.983555 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -530.018822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432354 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.880 local terms energy: -137.136036 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -525.237232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.237232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304529 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.498 local terms energy: -133.817263 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -487.214855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.214855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.494393 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -124.681 Base-Backbone interact. energy: 6.008 local terms energy: -131.319297 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -506.636136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.997958 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.791 local terms energy: -128.834972 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.219772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456332 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.000 local terms energy: -163.568813 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.237 (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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.871441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133141 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.003 local terms energy: -158.639950 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.175 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -584.986403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342122 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.000 local terms energy: -153.355777 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -586.827204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343379 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -160.584636 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.254252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958948 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.003 local terms energy: -142.863008 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.025 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -581.694592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734272 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.003 local terms energy: -153.662005 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -542.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844871 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.591 local terms energy: -144.817147 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -501.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498446 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -133.738 Base-Backbone interact. energy: 1.878 local terms energy: -130.736810 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -522.285272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170781 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.669 local terms energy: -136.226335 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -493.920122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.920122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.284314 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.295 local terms energy: -131.760230 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.243985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.243985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483896 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.241 local terms energy: -154.722137 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.352 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: 166 Temperature: 0.950000 Total energy: -599.924927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044400 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.435 local terms energy: -164.581544 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.447677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615376 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.353 local terms energy: -160.070163 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.160 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: 166 Temperature: 1.050000 Total energy: -580.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021481 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.001 local terms energy: -153.236094 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.699 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -588.842142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039408 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.000 local terms energy: -169.413293 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602782 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.043 local terms energy: -147.836718 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -521.799984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.799984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684939 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -141.604 Base-Backbone interact. energy: 3.143 local terms energy: -135.368215 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -520.978632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841713 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -143.975 Base-Backbone interact. energy: 1.017 local terms energy: -132.644575 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -38.497 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -509.561255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.184319 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.141 local terms energy: -132.779540 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -504.615474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.615474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281483 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.392 local terms energy: -133.337158 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634126 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.123 local terms energy: -166.631181 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -51.553 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: 167 Temperature: 0.950000 Total energy: -597.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993131 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.002 local terms energy: -168.171026 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.784894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059851 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.012 local terms energy: -164.900894 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.789284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263229 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.044 local terms energy: -158.314237 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -573.976981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084002 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.004 local terms energy: -145.051558 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.870 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847278 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -145.192944 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.827932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184377 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.418 local terms energy: -137.171908 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -40.146 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -514.201657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265819 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -149.589 Base-Backbone interact. energy: 1.077 local terms energy: -135.830541 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -484.093084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.093084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723098 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.520 local terms energy: -114.926267 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -494.792328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469561 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.130 local terms energy: -129.411625 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.297595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330654 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -171.011101 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -604.385552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971840 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.303 local terms energy: -167.129175 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -601.485724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659098 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.001 local terms energy: -161.180985 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -579.080002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.181230 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.529256 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -549.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919567 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.004 local terms energy: -141.948074 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -570.107496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310218 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.166 local terms energy: -151.258706 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.543 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -525.321458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.321458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886650 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -138.019 Base-Backbone interact. energy: 1.071 local terms energy: -138.347941 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692505 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -141.224 Base-Backbone interact. energy: 1.344 local terms energy: -126.833283 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.463 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -501.651012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.409112 (E_RNA) where: Base-Base interactions energy: -384.545 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.216 local terms energy: -127.648254 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -460.816777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.453381 (E_RNA) where: Base-Base interactions energy: -332.643 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.087 local terms energy: -128.723435 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.662 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -607.994131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237907 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.003 local terms energy: -165.769950 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -52.623 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -607.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797329 (E_RNA) where: Base-Base interactions energy: -447.533 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.360 local terms energy: -159.904761 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -52.093 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -597.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875125 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.004 local terms energy: -165.939784 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -564.086303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390788 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.117 local terms energy: -147.438035 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -45.127 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -583.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937912 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.002 local terms energy: -156.139659 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -566.269020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529158 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.001 local terms energy: -151.237148 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -519.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446981 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -141.865 Base-Backbone interact. energy: 1.130 local terms energy: -135.108810 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -39.543 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -517.213001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654105 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -148.294 Base-Backbone interact. energy: -1.580 local terms energy: -126.023495 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -512.144613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763747 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -136.963 Base-Backbone interact. energy: 0.308 local terms energy: -138.152781 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.350 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -461.040614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.691205 (E_RNA) where: Base-Base interactions energy: -342.113 where: short stacking energy: -126.237 Base-Backbone interact. energy: 2.104 local terms energy: -126.682050 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.151820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285302 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -162.202656 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.522563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792550 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.013 local terms energy: -161.814474 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.391 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -595.627986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896894 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -160.338995 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -566.499471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860630 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.282 local terms energy: -149.902421 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -581.657909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976693 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.002 local terms energy: -157.238535 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -561.234297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349865 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.216 local terms energy: -139.626783 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -46.748 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -528.189095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870723 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.733 local terms energy: -127.300294 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -513.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733406 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -136.078 Base-Backbone interact. energy: 0.759 local terms energy: -140.243916 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -484.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.958828 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -125.441 Base-Backbone interact. energy: 2.859 local terms energy: -130.856453 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 4.060 (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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -496.962678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.962678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183887 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -131.134 Base-Backbone interact. energy: 0.208 local terms energy: -123.481022 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.523379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702859 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.060 local terms energy: -163.942136 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459002 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.082 local terms energy: -166.142950 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -597.969217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203425 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -154.518033 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -566.420606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721008 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.000 local terms energy: -141.231257 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -588.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184740 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -160.248802 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -563.506102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108315 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.021 local terms energy: -151.801605 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -532.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.466153 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.272 local terms energy: -139.732794 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.970 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -474.979943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975658 (E_RNA) where: Base-Base interactions energy: -358.160 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.007 local terms energy: -118.823233 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.017 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -502.336512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.336512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.258624 (E_RNA) where: Base-Base interactions energy: -374.595 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.955 local terms energy: -127.708571 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -493.368924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.368924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.931833 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -133.549 Base-Backbone interact. energy: 2.828 local terms energy: -123.233217 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.421448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493631 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.000 local terms energy: -161.215185 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -48.236 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.759299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955054 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.003 local terms energy: -165.296372 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -586.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103656 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.001 local terms energy: -150.402146 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -562.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578989 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.005 local terms energy: -152.441231 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -43.903 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: 172 Temperature: 1.100000 Total energy: -581.529834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906797 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -157.902172 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -568.633468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135798 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.004 local terms energy: -148.553306 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -524.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.413767 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -149.328 Base-Backbone interact. energy: 2.397 local terms energy: -125.778163 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -471.425773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471376 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -131.175 Base-Backbone interact. energy: 0.429 local terms energy: -119.640734 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -504.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364112 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.393 local terms energy: -130.258578 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -38.659 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -493.873947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363480 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -139.690 Base-Backbone interact. energy: 4.114 local terms energy: -117.738006 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -604.049649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439166 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.559 local terms energy: -171.222414 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.193828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517924 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.013 local terms energy: -167.153592 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.236 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -587.182756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406467 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.123 local terms energy: -156.419627 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -587.344195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651463 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.002 local terms energy: -154.459548 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -558.100488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383949 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.004 local terms energy: -139.566117 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.054 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -565.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973793 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.937690 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.524 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -511.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.197212 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.822 local terms energy: -128.580381 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -38.131 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -520.132121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165317 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.165 local terms energy: -133.935642 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -36.551 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -452.087096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.087096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207243 (E_RNA) where: Base-Base interactions energy: -342.408 where: short stacking energy: -120.940 Base-Backbone interact. energy: 3.015 local terms energy: -114.814871 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -487.178339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727616 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.645 local terms energy: -114.722539 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -611.669242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906085 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -168.913118 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.890405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050237 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -173.629597 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -591.424573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716700 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.035 local terms energy: -160.687821 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -582.094446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546932 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.002 local terms energy: -159.039930 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -580.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275601 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.042 local terms energy: -156.012774 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -551.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313356 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -154.518 Base-Backbone interact. energy: 0.729 local terms energy: -134.830944 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -518.267843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106211 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -136.426 Base-Backbone interact. energy: 1.062 local terms energy: -141.435489 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.519 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -509.904335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.035731 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.665 local terms energy: -126.383835 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -501.712914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.712914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346558 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -137.458 Base-Backbone interact. energy: 0.352 local terms energy: -136.189495 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -475.586496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.586496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900364 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -133.097 Base-Backbone interact. energy: 0.072 local terms energy: -111.048785 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -34.035 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -603.153071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481091 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.013 local terms energy: -167.098945 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.285 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -593.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939610 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.005 local terms energy: -157.810155 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -47.086 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: 175 Temperature: 1.000000 Total energy: -584.580360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781951 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.280 local terms energy: -159.362486 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.325 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -579.849354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081265 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.003 local terms energy: -161.005938 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -49.401 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -577.486849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808655 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.056 local terms energy: -146.733151 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -565.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838527 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.125 local terms energy: -143.254010 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.042 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -521.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004313 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -145.638 Base-Backbone interact. energy: 1.401 local terms energy: -127.046858 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -511.955973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.955973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414575 (E_RNA) where: Base-Base interactions energy: -382.111 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.657 local terms energy: -130.646975 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -505.158939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787267 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -122.821 Base-Backbone interact. energy: -0.642 local terms energy: -137.640972 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -36.164 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -499.100242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.193678 (E_RNA) where: Base-Base interactions energy: -373.941 where: short stacking energy: -134.387 Base-Backbone interact. energy: 1.146 local terms energy: -130.398015 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.895921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218315 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.006 local terms energy: -162.163327 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -595.495052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898309 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.008 local terms energy: -161.606884 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -596.851675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937012 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.003 local terms energy: -158.021084 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -591.985087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350334 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.140 local terms energy: -170.405739 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.475298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714045 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.006 local terms energy: -158.262983 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.353528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554568 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.296 local terms energy: -146.552011 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -524.864765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.366774 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -135.912 Base-Backbone interact. energy: -1.572 local terms energy: -137.383850 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -520.195597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628420 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -142.826 Base-Backbone interact. energy: 2.061 local terms energy: -127.500603 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.419 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -508.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.216102 (E_RNA) where: Base-Base interactions energy: -377.652 where: short stacking energy: -137.921 Base-Backbone interact. energy: 2.663 local terms energy: -134.227126 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -513.485500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250967 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -141.478 Base-Backbone interact. energy: 0.037 local terms energy: -125.446259 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -35.115 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.229784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362134 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.125 local terms energy: -169.443992 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -607.308365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890682 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.616 local terms energy: -162.879044 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.198871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431605 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.000 local terms energy: -153.985833 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -585.599724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810879 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.199729 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.211 (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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.604116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889922 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.044 local terms energy: -163.763914 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.286 (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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -569.753563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283762 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.003 local terms energy: -148.336328 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -519.629165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567074 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -144.311 Base-Backbone interact. energy: 0.679 local terms energy: -145.644295 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -519.729358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405530 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.293 local terms energy: -126.234874 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -509.544080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237116 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -142.985 Base-Backbone interact. energy: 1.495 local terms energy: -125.824833 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.204 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -497.475639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731671 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -139.980 Base-Backbone interact. energy: -1.898 local terms energy: -121.964179 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.959984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386865 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.004 local terms energy: -159.751422 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -49.002 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -595.631239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022641 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.140031 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.977 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: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.783303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149144 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.000 local terms energy: -162.011133 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.796 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -592.558235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742457 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.002 local terms energy: -156.903990 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.044752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191425 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.006 local terms energy: -146.388207 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -568.859815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580411 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.008 local terms energy: -155.940041 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -534.658178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.658178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961294 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -136.119 Base-Backbone interact. energy: -1.339 local terms energy: -154.636455 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -510.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956707 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.162 local terms energy: -119.936276 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -482.288699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.562222 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.112 local terms energy: -119.658142 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -511.872491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.872491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320380 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.694 local terms energy: -136.317989 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 1.448 (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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -607.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.346935 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.002 local terms energy: -163.489416 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548614 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.002 local terms energy: -165.701106 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.142 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -591.237575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464047 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.000 local terms energy: -161.211065 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.292 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -589.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646033 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.018 local terms energy: -160.260396 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.054 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.654787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864409 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.244 local terms energy: -156.389035 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.460701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015877 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.309 local terms energy: -157.401883 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -534.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830253 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -150.063 Base-Backbone interact. energy: -1.323 local terms energy: -134.631024 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -38.955 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -500.638055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798971 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.639 local terms energy: -117.753560 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -501.462785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.368475 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -134.757 Base-Backbone interact. energy: 0.648 local terms energy: -130.026893 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -501.999763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.999763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.750034 (E_RNA) where: Base-Base interactions energy: -372.275 where: short stacking energy: -129.707 Base-Backbone interact. energy: 0.768 local terms energy: -131.242731 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -37.047 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.585626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768364 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.057 local terms energy: -162.521230 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.032278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.032278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547445 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.002 local terms energy: -164.223356 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -51.384 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.065973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187706 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.143 local terms energy: -157.568791 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -580.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958198 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.075 local terms energy: -158.295959 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -574.444101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595033 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.208808 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -49.257 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -576.289861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877714 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.568 local terms energy: -155.304813 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -494.611573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361052 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -131.510 Base-Backbone interact. energy: 1.597 local terms energy: -124.984538 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -36.531 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -516.028166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.398704 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.197 local terms energy: -128.653025 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -523.601103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.601103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.115456 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.638 local terms energy: -125.678672 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.362 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -504.071743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.071743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387308 (E_RNA) where: Base-Base interactions energy: -375.402 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.178 local terms energy: -133.807977 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.715155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966531 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.124 local terms energy: -159.635236 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -609.440487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583948 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.126 local terms energy: -166.800453 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -586.177946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339795 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.417888 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.250499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.713705 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.001 local terms energy: -148.264908 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -577.330598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458666 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.006 local terms energy: -147.860520 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -50.812 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -582.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371598 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.041 local terms energy: -152.097992 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -524.565154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.565154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757704 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.231 local terms energy: -130.544576 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -507.508017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389403 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -135.667 Base-Backbone interact. energy: 0.726 local terms energy: -139.790308 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -512.961169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.336347 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.255 local terms energy: -134.552962 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -526.955075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766209 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -142.846 Base-Backbone interact. energy: 3.867 local terms energy: -138.704054 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -41.051 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.962492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245336 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.041 local terms energy: -164.726239 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.844368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906683 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.042 local terms energy: -153.383448 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.370 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.454481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594925 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.062456 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241635 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -158.785128 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.107 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -569.668297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507334 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -161.150 Base-Backbone interact. energy: 1.142 local terms energy: -153.806627 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104278 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.001 local terms energy: -146.069068 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.005 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -513.333154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663961 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -141.558 Base-Backbone interact. energy: 1.330 local terms energy: -127.310133 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -36.255 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -527.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869044 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.042 local terms energy: -152.716181 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -515.772726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431346 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.050 local terms energy: -132.276612 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -500.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417570 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -142.412 Base-Backbone interact. energy: 5.407 local terms energy: -120.425775 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 2.718 (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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.395473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498328 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.000 local terms energy: -163.968145 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -598.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042818 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.008 local terms energy: -159.292150 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.045 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -588.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720913 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.002 local terms energy: -151.777809 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -584.583200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004946 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.042 local terms energy: -150.722173 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.005 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: 183 Temperature: 1.100000 Total energy: -582.222255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354182 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.042 local terms energy: -153.703994 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -560.707566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880956 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.001 local terms energy: -149.071439 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -507.463497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858901 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.085 local terms energy: -131.233116 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -532.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758902 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -153.593 Base-Backbone interact. energy: -1.612 local terms energy: -134.812816 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -504.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.522957 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.555 local terms energy: -128.140635 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -504.963315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689348 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -143.705 Base-Backbone interact. energy: 1.604 local terms energy: -118.583341 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -608.047041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423091 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.123 local terms energy: -162.184178 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.248846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265403 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.002 local terms energy: -160.388833 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.246282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313814 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -171.579 Base-Backbone interact. energy: 0.479 local terms energy: -151.810411 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -586.453207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770167 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.004 local terms energy: -159.851313 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.670 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.601765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817041 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.002 local terms energy: -151.722131 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -556.493276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740620 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.010 local terms energy: -147.047923 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -527.935481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.935481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462139 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -144.386 Base-Backbone interact. energy: 0.026 local terms energy: -134.381728 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -497.865916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.865916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.144551 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.317 local terms energy: -121.326902 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 2.279 (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: 184 Temperature: 1.300000 Total energy: -502.096621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.096621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143296 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -143.769 Base-Backbone interact. energy: 0.242 local terms energy: -118.125180 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -508.516503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.516503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.068259 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -140.533 Base-Backbone interact. energy: 0.170 local terms energy: -126.632311 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -40.902 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.452054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738750 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.414 local terms energy: -167.973788 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.279 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.456798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.456798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585716 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.009 local terms energy: -162.077581 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -50.495 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: 185 Temperature: 1.000000 Total energy: -585.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718174 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.003 local terms energy: -145.627235 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.382 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: 185 Temperature: 1.050000 Total energy: -587.696802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822895 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.097 local terms energy: -160.036206 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -589.426045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694096 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.000 local terms energy: -156.278983 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.268 (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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -566.373751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504400 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.014 local terms energy: -142.037603 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -531.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617755 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -153.668 Base-Backbone interact. energy: 1.109 local terms energy: -130.315151 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -511.841716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.841716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760570 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -148.325 Base-Backbone interact. energy: 13.299 local terms energy: -125.112606 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -474.292614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.909715 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -130.448 Base-Backbone interact. energy: 3.847 local terms energy: -123.954647 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -505.669557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102751 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.706 local terms energy: -131.847262 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.323 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.365857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644667 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.002 local terms energy: -168.645529 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.464024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625923 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.158436 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -604.482012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508439 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.922061 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.051 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344757 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.028 local terms energy: -161.791436 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -576.859786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023349 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.000 local terms energy: -158.501078 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -558.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.953009 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.005 local terms energy: -141.166477 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -538.057655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.057655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624287 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.313 local terms energy: -129.320875 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -535.824792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576156 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -140.463 Base-Backbone interact. energy: -1.193 local terms energy: -135.653798 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -37.915 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -519.594666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.428807 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -136.728 Base-Backbone interact. energy: 3.311 local terms energy: -137.746686 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045189 (E_RNA) where: Base-Base interactions energy: -341.547 where: short stacking energy: -123.892 Base-Backbone interact. energy: 1.027 local terms energy: -135.525318 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.689 (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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169177 (E_RNA) where: Base-Base interactions energy: -449.594 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.004 local terms energy: -156.570949 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -605.439380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701257 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -173.412457 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.145 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.054333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608051 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.773613 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.984 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -585.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.690072 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.083 local terms energy: -161.563108 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -574.472630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912470 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.002 local terms energy: -154.952198 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -565.359793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721711 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.026 local terms energy: -145.394265 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -535.652162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.652162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009333 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.115 local terms energy: -139.780315 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -527.335105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243013 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -149.230 Base-Backbone interact. energy: -1.036 local terms energy: -133.439368 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -507.896115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.972451 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -138.985 Base-Backbone interact. energy: 2.472 local terms energy: -117.889055 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -512.301144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.478639 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -144.530 Base-Backbone interact. energy: 0.861 local terms energy: -136.173391 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.175210 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.122 local terms energy: -170.663893 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.133 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -598.278838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.893055 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -167.497031 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -52.262 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -589.860508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471399 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.412 local terms energy: -169.499565 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -50.154 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.064478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270963 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.844 local terms energy: -159.504567 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.070 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -576.549522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815958 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.033 local terms energy: -152.015293 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -576.380710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877661 (E_RNA) where: Base-Base interactions energy: -418.395 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.009 local terms energy: -158.488984 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -538.235902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257453 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -151.089 Base-Backbone interact. energy: -1.464 local terms energy: -130.802231 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -522.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222508 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -141.667 Base-Backbone interact. energy: 5.824 local terms energy: -130.374100 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.511 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -504.794613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385058 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -140.800 Base-Backbone interact. energy: 1.023 local terms energy: -125.967151 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -511.978418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.978418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512112 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -141.319 Base-Backbone interact. energy: 2.476 local terms energy: -128.989905 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.123 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.973024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.177658 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.001 local terms energy: -161.587922 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -51.909 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.273045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594051 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.198 local terms energy: -167.198871 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -51.585 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: 189 Temperature: 1.000000 Total energy: -589.981805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308166 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.008 local terms energy: -154.779257 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.045 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.200287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.200287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327794 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -153.683175 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.193 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -575.085227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787383 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.006 local terms energy: -156.899443 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -547.726312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.726312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197644 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.203 local terms energy: -138.478084 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -573.135570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576692 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -162.481 Base-Backbone interact. energy: 1.106 local terms energy: -150.007789 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -494.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269656 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.596 local terms energy: -114.393259 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -33.037 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -501.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.930190 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -135.555 Base-Backbone interact. energy: 1.664 local terms energy: -132.766647 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -34.290 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -499.542734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316211 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -148.532 Base-Backbone interact. energy: 0.933 local terms energy: -122.923248 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -607.281907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.281907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776228 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.588 local terms energy: -169.064746 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.096867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308536 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.047 local terms energy: -162.951558 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -598.797996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106377 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.001 local terms energy: -152.768122 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.888 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.916905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223112 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.441169 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -555.555871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164925 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.439 local terms energy: -150.145322 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.377 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -584.796788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905489 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.758461 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -556.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795422 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.241 local terms energy: -134.347337 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -515.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473177 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.716 local terms energy: -134.340270 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -510.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610376 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -144.437 Base-Backbone interact. energy: 0.455 local terms energy: -126.572070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.323 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -511.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257725 (E_RNA) where: Base-Base interactions energy: -386.037 where: short stacking energy: -138.911 Base-Backbone interact. energy: 4.931 local terms energy: -131.151205 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.491710 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.469569 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -599.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850551 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.001 local terms energy: -162.491355 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -580.747007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057160 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.284 local terms energy: -152.028539 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.283 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -582.996597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463139 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.217 local terms energy: -153.825673 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.149 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.931879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448835 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.339 local terms energy: -144.195032 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -584.489739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002829 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.335 local terms energy: -161.938417 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.114100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434707 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.004 local terms energy: -151.698955 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -508.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119875 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.332 local terms energy: -131.735062 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -508.716216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493041 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.516 local terms energy: -127.421259 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -507.568635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783270 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -141.445 Base-Backbone interact. energy: 1.022 local terms energy: -133.931370 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 3.215 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.857467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108119 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.682 local terms energy: -169.790535 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.617 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -606.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160244 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.126 local terms energy: -168.412036 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -52.155 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -595.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230120 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.031 local terms energy: -161.814374 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -586.185194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466863 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -150.938712 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.626 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: 192 Temperature: 1.100000 Total energy: -586.914699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412540 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.769056 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -541.262405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.262405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039227 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.482 local terms energy: -132.505623 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313995 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.001 local terms energy: -152.398181 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -525.098006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963313 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -139.707 Base-Backbone interact. energy: -2.454 local terms energy: -137.960050 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.975 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -501.226127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393238 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -142.877 Base-Backbone interact. energy: 0.562 local terms energy: -134.758338 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -506.408370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481504 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -145.911 Base-Backbone interact. energy: 0.808 local terms energy: -142.244072 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -44.949 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.498495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559128 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.545696 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.508858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911621 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.002 local terms energy: -164.765378 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -592.496531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761167 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.004 local terms energy: -154.325113 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.525933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031817 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.044 local terms energy: -147.084172 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.552263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181508 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.289 local terms energy: -169.835434 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -572.706993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109664 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.001 local terms energy: -150.246693 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.758 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -541.047175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.047175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358077 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -152.045 Base-Backbone interact. energy: 1.421 local terms energy: -139.246663 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -510.823554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956518 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.404 local terms energy: -124.226042 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -499.826155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.826155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413042 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -138.778 Base-Backbone interact. energy: -1.357 local terms energy: -129.111539 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.587 (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: 193 Temperature: 1.350000 Total energy: -519.609621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550796 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -148.632 Base-Backbone interact. energy: 1.262 local terms energy: -125.869933 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.571680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714926 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.003 local terms energy: -162.350883 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.259835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450151 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.041 local terms energy: -171.425795 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -47.304 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -585.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768039 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.006 local terms energy: -145.064223 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.304 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.783419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144839 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.238 local terms energy: -153.469461 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -586.882725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266837 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.003 local terms energy: -160.762440 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -576.374574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560942 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.035 local terms energy: -157.139364 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -49.165 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -533.465374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300261 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -146.218 Base-Backbone interact. energy: 1.089 local terms energy: -128.039634 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -516.105601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.105601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002484 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -138.815 Base-Backbone interact. energy: 3.165 local terms energy: -135.582350 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -40.173 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -508.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889759 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -144.264 Base-Backbone interact. energy: 0.044 local terms energy: -129.693004 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -497.488808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866013 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.801 local terms energy: -121.758859 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 3.377 (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: 195 Temperature: 0.900000 Total energy: -608.193936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331903 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.042 local terms energy: -166.774032 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -604.107605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401055 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.003 local terms energy: -160.822449 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.500 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.235033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586654 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.011 local terms energy: -163.357864 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -582.594208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929852 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.290 local terms energy: -154.170425 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -584.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723056 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.122 local terms energy: -156.647434 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -47.630 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -573.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378736 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.175 local terms energy: -147.774249 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.658 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -513.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712045 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -134.788 Base-Backbone interact. energy: 3.911 local terms energy: -136.454575 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.012 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -503.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.080952 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.933 local terms energy: -119.118329 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -506.757581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.757581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476212 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -145.356 Base-Backbone interact. energy: 4.849 local terms energy: -125.306503 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.903 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -502.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.610125 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -139.105 Base-Backbone interact. energy: 0.360 local terms energy: -137.255139 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.634 (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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.301117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.301117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.501270 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.003 local terms energy: -173.992277 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -614.507538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.507538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.700724 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.000 local terms energy: -170.816582 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.039496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749939 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.245 local terms energy: -166.112528 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.014542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461694 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -156.910744 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -49.580 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -576.868953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012161 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.000 local terms energy: -158.816659 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -583.226224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836469 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.634 local terms energy: -144.510056 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -539.702198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244417 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -149.984 Base-Backbone interact. energy: 2.278 local terms energy: -141.666728 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -43.533 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -536.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278697 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -148.247 Base-Backbone interact. energy: -1.138 local terms energy: -132.906909 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -503.513531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.513531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.820543 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.731 local terms energy: -124.153333 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -478.145128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.145128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.929778 (E_RNA) where: Base-Base interactions energy: -357.941 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.956 local terms energy: -125.032518 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 5.785 (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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.800562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858574 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.890930 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.250 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -592.150282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320702 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.315 local terms energy: -162.501403 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.651923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967950 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.043 local terms energy: -152.242974 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -591.074701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215709 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.001 local terms energy: -160.270778 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.339007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752371 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.551886 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.573 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: 197 Temperature: 1.150000 Total energy: -580.462382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192475 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.290 local terms energy: -151.695030 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -525.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157609 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -151.790 Base-Backbone interact. energy: 6.312 local terms energy: -133.661254 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.149 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -520.848200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650408 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.098 local terms energy: -131.882672 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -515.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.479925 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -142.070 Base-Backbone interact. energy: 0.664 local terms energy: -129.363838 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -480.615829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.615829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.805309 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.198 local terms energy: -121.464697 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -602.116811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174795 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.041 local terms energy: -165.695262 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.297 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.615175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740688 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.123 local terms energy: -158.000656 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.701 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: 198 Temperature: 1.000000 Total energy: -589.417443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063513 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -148.416749 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.177 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -597.309261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465691 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.000 local terms energy: -156.884702 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -588.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595346 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.000 local terms energy: -160.712191 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -571.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197511 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.003 local terms energy: -139.840471 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -534.117318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.492145 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -155.655 Base-Backbone interact. energy: 6.967 local terms energy: -128.479952 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -530.952628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.841245 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -148.566 Base-Backbone interact. energy: -1.533 local terms energy: -128.878682 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.489 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -503.160358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697460 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -138.058 Base-Backbone interact. energy: 1.959 local terms energy: -118.886793 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -498.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.025703 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.527 local terms energy: -119.569886 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -612.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298829 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.001 local terms energy: -165.482780 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.490469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698354 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.001 local terms energy: -152.708249 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.266108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535097 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.003 local terms energy: -153.916788 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -581.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835793 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.336 local terms energy: -147.392294 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -596.171292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808542 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.316 local terms energy: -160.702239 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -577.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571639 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.027 local terms energy: -154.273087 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -534.308116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965903 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -144.566 Base-Backbone interact. energy: -1.542 local terms energy: -139.309326 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -40.080 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -516.406974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.557440 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.610 local terms energy: -136.807532 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -515.477143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825386 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.088 local terms energy: -127.254269 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -498.025599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.902289 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -140.186 Base-Backbone interact. energy: 0.099 local terms energy: -122.098490 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.281 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.395898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507506 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.004 local terms energy: -162.538183 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -48.572 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -596.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172035 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.002 local terms energy: -152.359449 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.416497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603120 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.003 local terms energy: -152.923583 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.167 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -583.174591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325406 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.339130 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -583.476197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608393 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -152.442797 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.370 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -592.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687566 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.165 local terms energy: -154.499285 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.981 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -530.306245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330315 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -146.671 Base-Backbone interact. energy: 0.031 local terms energy: -143.137403 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -543.313822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053096 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -150.966 Base-Backbone interact. energy: 1.789 local terms energy: -136.376801 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.223 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -510.922685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826519 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -129.504 Base-Backbone interact. energy: -1.174 local terms energy: -141.425856 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 4.904 (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: 200 Temperature: 1.350000 Total energy: -506.360822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930544 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.998 local terms energy: -132.929879 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -41.248 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931841 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -167.183140 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -598.389981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429631 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.022 local terms energy: -164.432399 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.126972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233289 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.002 local terms energy: -158.201986 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -589.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283519 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.002 local terms energy: -158.111944 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.569821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056195 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.000 local terms energy: -146.954896 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.579 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -532.087428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.087428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795371 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -145.488 Base-Backbone interact. energy: 0.213 local terms energy: -128.713312 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -38.754 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -572.219372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589440 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.075 local terms energy: -144.836847 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -47.379 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -534.553187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.386158 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.754 local terms energy: -139.832909 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -503.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.778016 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -136.853 Base-Backbone interact. energy: 1.090 local terms energy: -124.289559 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 1.867 (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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -502.196101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615788 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.086 local terms energy: -129.038373 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -599.240794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552598 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.006 local terms energy: -167.207590 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.294 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: 202 Temperature: 0.950000 Total energy: -596.976412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090586 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.001 local terms energy: -162.198249 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.281193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658534 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.123 local terms energy: -168.565253 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.258123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670143 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.002 local terms energy: -154.765508 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.491 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -581.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245951 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.003 local terms energy: -152.503406 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -519.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877819 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.568 local terms energy: -131.138406 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -539.052131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525904 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.960 local terms energy: -128.117952 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -555.482781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083369 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.174 local terms energy: -135.399460 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -540.856851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764274 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -152.132 Base-Backbone interact. energy: 1.289 local terms energy: -127.751588 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -499.079464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069250 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.204 local terms energy: -115.149426 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.432 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.287236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352555 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -155.703917 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.066 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: 203 Temperature: 0.950000 Total energy: -594.821659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958723 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -162.340898 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715453 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.041 local terms energy: -152.883181 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.730627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266822 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.451 local terms energy: -157.741637 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.688 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -588.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296005 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -155.177333 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.282 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -547.013174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922143 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.106 local terms energy: -135.368104 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -519.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479063 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -146.717 Base-Backbone interact. energy: 2.091 local terms energy: -129.967343 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -39.224 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -556.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637157 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.073 local terms energy: -135.930721 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -529.449661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.449661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.266905 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -155.697 Base-Backbone interact. energy: 3.182 local terms energy: -117.398072 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -38.418 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -502.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302000 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -143.073 Base-Backbone interact. energy: 1.800 local terms energy: -126.010830 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033067 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.007 local terms energy: -166.929232 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532341 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.005 local terms energy: -159.284290 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.962 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -603.575262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875185 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.167 local terms energy: -163.172322 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -584.609041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778192 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.000 local terms energy: -159.800583 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -586.030113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485357 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -158.618204 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -544.452642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415314 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.557 local terms energy: -140.042895 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -573.056811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524996 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.413 local terms energy: -151.735576 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.056 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -519.993746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949354 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -140.796 Base-Backbone interact. energy: 0.028 local terms energy: -129.268908 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -520.623001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706194 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -148.999 Base-Backbone interact. energy: 1.927 local terms energy: -134.896004 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -497.793328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987116 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.614 local terms energy: -118.716741 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -601.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670106 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.397 local terms energy: -161.617747 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234513 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -160.026613 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.305 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.150928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299144 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.076 local terms energy: -158.432882 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -593.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736294 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.043 local terms energy: -169.092753 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.646 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -577.139735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583495 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.001 local terms energy: -161.520986 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333881 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.001 local terms energy: -154.699406 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -545.967927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782236 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.958 local terms energy: -136.910756 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -526.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509355 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.608 local terms energy: -131.224738 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -506.323157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732342 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.590 local terms energy: -130.814715 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -495.818462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.761939 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.705 local terms energy: -123.206151 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 6.943 (S_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: 206 Temperature: 0.900000 Total energy: -604.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.136452 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.240 local terms energy: -162.330859 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -601.705125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844191 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.254 local terms energy: -169.013854 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004085 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.001 local terms energy: -154.614655 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172956 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -153.101457 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -566.672335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094696 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.003 local terms energy: -140.096135 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.122 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -575.775188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146131 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.004 local terms energy: -146.799690 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -554.612393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495373 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.163 local terms energy: -150.109089 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -44.053 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -518.575306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.575306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027366 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -137.449 Base-Backbone interact. energy: 0.217 local terms energy: -126.968705 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -40.142 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -513.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269422 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -147.499 Base-Backbone interact. energy: 5.045 local terms energy: -129.483929 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -474.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832118 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.234 local terms energy: -110.084666 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.293 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -602.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150079 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -166.389 Base-Backbone interact. energy: 0.050 local terms energy: -162.369905 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.947 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.206194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491923 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.002 local terms energy: -163.603450 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.557 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -597.490215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673745 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.988559 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -586.915486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428913 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.006 local terms energy: -156.205366 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.895046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081467 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.000 local terms energy: -145.993926 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.888695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186050 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.017 local terms energy: -151.801904 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -536.204054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.204054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802848 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.257 local terms energy: -132.127319 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -525.179861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033072 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -139.656 Base-Backbone interact. energy: 0.096 local terms energy: -138.447856 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -507.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484970 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -136.094 Base-Backbone interact. energy: -1.497 local terms energy: -127.038326 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -494.360337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073347 (E_RNA) where: Base-Base interactions energy: -377.820 where: short stacking energy: -133.809 Base-Backbone interact. energy: 1.892 local terms energy: -119.145662 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.894158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342922 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.006 local terms energy: -162.511035 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -602.292138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436100 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.291 local terms energy: -161.479855 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -52.820 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -587.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159735 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.023668 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132724 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.000 local terms energy: -160.883416 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -585.398101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631218 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.000 local terms energy: -163.424796 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.062 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.293218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.573317 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.003 local terms energy: -147.559242 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -526.896338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344020 (E_RNA) where: Base-Base interactions energy: -376.315 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.239 local terms energy: -151.789902 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -529.442995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244741 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -151.434 Base-Backbone interact. energy: 2.394 local terms energy: -134.112980 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -511.060517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612820 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.450 local terms energy: -123.690105 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.241 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -489.187616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385495 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -140.017 Base-Backbone interact. energy: 3.112 local terms energy: -133.057290 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.750378 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.123 local terms energy: -166.370523 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -597.672948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.087901 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.865 local terms energy: -152.359594 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -52.791 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -593.012603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289333 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.010 local terms energy: -159.227880 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -590.962885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421308 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.005 local terms energy: -153.498465 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.932831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889354 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.003 local terms energy: -159.774100 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -520.400624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899607 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.630 local terms energy: -139.192269 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -570.981405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401953 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.005 local terms energy: -147.334500 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -518.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404922 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.687 local terms energy: -132.504713 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -39.056 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -522.625671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.156181 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -139.175 Base-Backbone interact. energy: -1.401 local terms energy: -138.297532 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.901 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -499.778056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994970 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -143.521 Base-Backbone interact. energy: 0.264 local terms energy: -121.252126 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -611.973558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197361 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.157 local terms energy: -170.446915 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.899 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.814866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.886377 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.572331 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -598.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579953 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.742041 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -587.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870847 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.181 local terms energy: -151.637152 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.813609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392561 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -143.434 Base-Backbone interact. energy: -1.017 local terms energy: -141.212796 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.821 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -582.190814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708580 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.449 local terms energy: -154.048932 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.939829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.939829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098223 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.329 local terms energy: -140.641118 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -514.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.527595 (E_RNA) where: Base-Base interactions energy: -373.425 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.054 local terms energy: -142.157011 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -502.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151005 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -143.824 Base-Backbone interact. energy: 4.584 local terms energy: -129.249492 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -507.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629918 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -146.754 Base-Backbone interact. energy: 2.208 local terms energy: -130.959714 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.363772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620826 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.005 local terms energy: -162.797765 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.604920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.905328 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -169.590546 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -597.705457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869651 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.002 local terms energy: -161.746500 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.466563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772440 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -157.292624 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -523.113785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755062 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -142.155 Base-Backbone interact. energy: -1.861 local terms energy: -130.514347 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.582 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -571.145751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083226 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.002 local terms energy: -155.147703 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.721 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -573.603587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896815 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.002 local terms energy: -144.650128 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -521.256864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291681 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.103 local terms energy: -127.257314 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.035 (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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -504.441844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.441844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844789 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -141.852 Base-Backbone interact. energy: 0.849 local terms energy: -122.240426 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -508.967442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.967442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679083 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.033 local terms energy: -131.083041 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -614.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724816 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.861800 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -607.375632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.702843 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.004 local terms energy: -162.340188 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -594.342684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471104 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.441657 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011118 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.003 local terms energy: -161.996511 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.811 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -581.977690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156218 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.910017 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -51.545 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.332313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492528 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.270 local terms energy: -142.016980 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -560.502122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805660 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.007 local terms energy: -140.911391 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -529.150795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256769 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -143.874 Base-Backbone interact. energy: 1.631 local terms energy: -133.933240 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.285 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -511.774700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012737 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.545 local terms energy: -138.885084 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -497.007338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.007338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.390227 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -140.954 Base-Backbone interact. energy: 1.312 local terms energy: -114.802131 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -602.297268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710476 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.003 local terms energy: -166.912142 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -599.535279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.762122 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.042 local terms energy: -164.856187 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298142 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.001 local terms energy: -164.023331 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.490695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967512 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.002 local terms energy: -162.487722 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.121 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -569.462148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584253 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.047 local terms energy: -145.806310 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.024 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -560.488853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831768 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.002 local terms energy: -141.223413 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -528.230613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785555 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -153.336 Base-Backbone interact. energy: -1.371 local terms energy: -127.120809 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -532.066966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862691 (E_RNA) where: Base-Base interactions energy: -388.611 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.876 local terms energy: -143.375507 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -40.124 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -516.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.155631 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.263 local terms energy: -137.061397 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -40.027 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -497.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366953 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -131.410 Base-Backbone interact. energy: 1.525 local terms energy: -136.021267 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.826 (S_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: 214 Temperature: 0.900000 Total energy: -612.027625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.027625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184128 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.841 local terms energy: -169.570181 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -597.986478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480312 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.004244 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084329 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.000 local terms energy: -158.944300 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -584.565993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968524 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.115 local terms energy: -156.554358 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -573.026496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476602 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -153.708 Base-Backbone interact. energy: 0.543 local terms energy: -149.797937 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.649 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -563.195513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559107 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.001 local terms energy: -146.217605 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -531.786609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.335711 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -138.660 Base-Backbone interact. energy: -1.064 local terms energy: -137.863579 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -536.822138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393138 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.658 local terms energy: -137.078381 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -514.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104983 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.593 local terms energy: -128.768285 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -500.462310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.174112 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -137.354 Base-Backbone interact. energy: 1.524 local terms energy: -121.599545 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -609.204277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451760 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -169.125629 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.789974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926551 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -162.843829 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.248 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -607.972764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356340 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.000 local terms energy: -167.063323 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -587.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612420 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.084 local terms energy: -149.876704 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.173668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510532 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.016 local terms energy: -149.438894 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -565.640398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981913 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.158 local terms energy: -139.987383 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -46.049 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: 215 Temperature: 1.200000 Total energy: -545.617930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.617930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369525 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -152.998 Base-Backbone interact. energy: 7.030 local terms energy: -140.058711 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -522.676718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996581 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -145.138 Base-Backbone interact. energy: -1.599 local terms energy: -134.904733 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 2.320 (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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -514.010586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756487 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -140.239 Base-Backbone interact. energy: 2.291 local terms energy: -126.496579 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -500.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737878 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -136.404 Base-Backbone interact. energy: 3.476 local terms energy: -128.773714 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.122 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -605.325794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.325794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513982 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.042 local terms energy: -171.687491 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -52.511 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.528384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631738 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.000 local terms energy: -161.810469 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.499136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718516 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.153 local terms energy: -162.398601 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -599.406562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555884 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.000 local terms energy: -163.986446 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.997 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -571.562697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875660 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.085 local terms energy: -146.600201 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.578 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.068156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375793 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.005 local terms energy: -151.500026 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.280 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -539.145774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093296 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.107 local terms energy: -139.887757 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -516.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052599 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.813 local terms energy: -136.058344 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -515.601486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.631384 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.417 local terms energy: -137.084915 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.030 (S_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: 216 Temperature: 1.350000 Total energy: -514.172228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729544 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -132.401 Base-Backbone interact. energy: -1.095 local terms energy: -133.614819 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.719039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831070 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.000 local terms energy: -175.035033 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.666 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -613.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.321503 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.001 local terms energy: -170.145153 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.222 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.659525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133192 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -156.676 Base-Backbone interact. energy: 0.704 local terms energy: -164.601687 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.469 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -583.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053161 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.000 local terms energy: -154.555624 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.095941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312555 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.002 local terms energy: -155.992060 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -51.849 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -567.130635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481731 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.125 local terms energy: -151.739502 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -533.391138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.391138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.902082 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -147.497 Base-Backbone interact. energy: 2.804 local terms energy: -132.135543 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -536.999248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.999248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.516065 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.893 local terms energy: -137.188189 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -524.569191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445246 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -139.803 Base-Backbone interact. energy: 1.296 local terms energy: -138.001762 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -41.189 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -512.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578867 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -146.637 Base-Backbone interact. energy: -1.353 local terms energy: -124.899016 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -601.593824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987988 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.745 local terms energy: -162.376466 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.288289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.288289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403949 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.217 local terms energy: -168.717152 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.099334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452402 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.166 local terms energy: -163.236536 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -52.247 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943659 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.280 local terms energy: -159.593420 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -571.434811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879845 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.006 local terms energy: -151.898753 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.482 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.259570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498829 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -147.640738 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.764 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: 218 Temperature: 1.200000 Total energy: -548.545408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098475 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.704 local terms energy: -142.093505 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.498 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -518.417333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776758 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.627 local terms energy: -128.540339 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -514.255600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834410 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -145.179 Base-Backbone interact. energy: 2.770 local terms energy: -117.210847 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -509.062919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.689246 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.511 local terms energy: -126.080494 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -40.301 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.436668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915542 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.573 local terms energy: -169.674437 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271165 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.001 local terms energy: -152.348937 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -608.370784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416781 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.004 local terms energy: -160.031816 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -568.714107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062946 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.002 local terms energy: -147.197773 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.187 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -571.492625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931527 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.168 local terms energy: -158.920683 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.130 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740402 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.122 local terms energy: -153.582528 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909141 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -145.238 Base-Backbone interact. energy: 0.092 local terms energy: -134.020204 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -514.968246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.968246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.600022 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.653 local terms energy: -130.473053 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -516.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727181 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -135.941 Base-Backbone interact. energy: 2.243 local terms energy: -125.283054 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -520.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574172 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.329 local terms energy: -122.634867 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -612.184696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.184696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520248 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -167.271613 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -603.369472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632112 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.000 local terms energy: -166.366204 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.211830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653678 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -164.370250 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.707 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -577.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626752 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.021 local terms energy: -156.525906 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.017079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154692 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.002 local terms energy: -157.167127 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.137 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: 220 Temperature: 1.150000 Total energy: -567.893897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199553 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.677634 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -529.447570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528812 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -140.398 Base-Backbone interact. energy: -1.207 local terms energy: -133.910724 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 3.081 (S_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: 220 Temperature: 1.250000 Total energy: -527.015196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108474 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -148.305 Base-Backbone interact. energy: -1.244 local terms energy: -133.404518 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -516.848453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.848453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007327 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -145.788 Base-Backbone interact. energy: 3.555 local terms energy: -117.098291 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -504.653976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151980 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.393 local terms energy: -120.592141 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.930529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.930529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386265 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.156 local terms energy: -164.434668 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.045 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757754 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.000 local terms energy: -155.988492 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.845 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.812659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675274 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -158.721348 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -593.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812065 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.002 local terms energy: -163.122128 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -560.390372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667821 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.002 local terms energy: -139.063975 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.544388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649093 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.074 local terms energy: -148.350338 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.166 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -550.746771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906404 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -153.887 Base-Backbone interact. energy: 0.122 local terms energy: -139.371038 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -522.533376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027698 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -142.612 Base-Backbone interact. energy: 0.032 local terms energy: -117.388256 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -37.229 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -507.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158698 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.882 local terms energy: -142.101767 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 5.883 (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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -498.786445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.786445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646066 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -139.511 Base-Backbone interact. energy: 2.281 local terms energy: -126.918127 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.161078 (E_RNA) where: Base-Base interactions energy: -444.962 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.000 local terms energy: -170.199184 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.256507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529836 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.000 local terms energy: -156.332869 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -607.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823519 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -163.374896 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -597.106201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393521 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.000 local terms energy: -159.362658 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -571.146742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379557 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.003 local terms energy: -146.224962 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -45.911 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -564.167677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.167677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857316 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.013 local terms energy: -151.107728 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -529.913577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.913577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.462058 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.885 local terms energy: -133.552588 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -40.900 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: 222 Temperature: 1.250000 Total energy: -532.019239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.166312 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.075 local terms energy: -140.131066 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -40.190 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -492.174921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.174921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609641 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -137.872 Base-Backbone interact. energy: 0.520 local terms energy: -128.242853 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 2.435 (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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -519.982865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.982865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438482 (E_RNA) where: Base-Base interactions energy: -379.867 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.376 local terms energy: -140.195204 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.328494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533832 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.001 local terms energy: -164.277820 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.851 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -598.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985499 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.002 local terms energy: -157.507902 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.156 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.510930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548354 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -153.648446 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.086679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306422 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -151.705960 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.706 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -579.555567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813695 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.006 local terms energy: -154.813761 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -542.818715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359060 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -152.810 Base-Backbone interact. energy: 1.317 local terms energy: -135.249522 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -551.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618473 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.001 local terms energy: -146.079567 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -518.343460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139460 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.803 local terms energy: -121.363482 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 1.796 (S_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: 223 Temperature: 1.300000 Total energy: -490.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.127905 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.696 local terms energy: -130.748686 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -488.015176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.015176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124565 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -134.894 Base-Backbone interact. energy: 1.864 local terms energy: -128.267877 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.193553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295190 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -161.831363 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.346590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.562605 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.044 local terms energy: -161.381257 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.360 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -585.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971854 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.046 local terms energy: -150.737619 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685892 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.000 local terms energy: -159.457700 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.735 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: 224 Temperature: 1.100000 Total energy: -545.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018168 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -146.515 Base-Backbone interact. energy: 2.082 local terms energy: -148.268890 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.304 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.619187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951146 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.259 local terms energy: -149.471919 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -553.670332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967237 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.045 local terms energy: -146.256769 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -555.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044950 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.004 local terms energy: -145.896019 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -481.124809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664086 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.069 local terms energy: -124.514296 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -495.882719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377409 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.192 local terms energy: -129.215243 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.461 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -609.652362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.652362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920411 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.004 local terms energy: -167.540049 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.072 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: 225 Temperature: 0.950000 Total energy: -599.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354946 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.014 local terms energy: -165.565813 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.345 (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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.116597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186243 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.002 local terms energy: -156.636664 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.274 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -552.580801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109991 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -153.894 Base-Backbone interact. energy: 3.028 local terms energy: -153.879090 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883149 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.002 local terms energy: -141.781202 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.814 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -568.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891312 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.002 local terms energy: -152.562324 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.842 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -537.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430396 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -148.107 Base-Backbone interact. energy: 1.154 local terms energy: -136.656857 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -543.132812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665592 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.001 local terms energy: -144.908051 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -515.099128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807816 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -141.815 Base-Backbone interact. energy: 0.545 local terms energy: -132.767267 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -509.961836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.961836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.972484 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.216 local terms energy: -125.093570 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.243 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -602.035385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111980 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -167.296509 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.797402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939967 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.051 local terms energy: -157.758819 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.726594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882626 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.156 local terms energy: -164.565823 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -561.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021524 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.056 local terms energy: -150.394141 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.220 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -577.811783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071378 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.001 local terms energy: -153.923667 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -572.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442386 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.043 local terms energy: -145.326482 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -547.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899231 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.003 local terms energy: -133.276363 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -42.332 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -527.145278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.426770 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -142.319 Base-Backbone interact. energy: 2.595 local terms energy: -140.470917 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -510.814428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.814428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.125561 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -139.166 Base-Backbone interact. energy: 2.929 local terms energy: -129.154172 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -36.801 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -483.486518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.486518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248235 (E_RNA) where: Base-Base interactions energy: -361.436 where: short stacking energy: -140.082 Base-Backbone interact. energy: -1.230 local terms energy: -124.581685 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -614.892511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.892511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.959375 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.000 local terms energy: -166.434362 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -50.784 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.795278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357475 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.002 local terms energy: -162.266585 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -590.021812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248399 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.003 local terms energy: -150.705118 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -48.472 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: 227 Temperature: 1.050000 Total energy: -590.948110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372130 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.211 local terms energy: -158.111840 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -557.708419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741510 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -153.853 Base-Backbone interact. energy: 0.681 local terms energy: -147.829536 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -39.525 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -556.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399521 (E_RNA) where: Base-Base interactions energy: -403.639 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.000 local terms energy: -153.760025 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -569.606601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852543 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.041 local terms energy: -160.729892 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -520.272532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063327 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.099 local terms energy: -134.302865 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -41.731 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -495.116096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.390992 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -139.525 Base-Backbone interact. energy: 1.945 local terms energy: -126.626983 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -502.174579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.174579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.871951 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -143.501 Base-Backbone interact. energy: 5.070 local terms energy: -126.187214 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.246 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.966995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125368 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.280 local terms energy: -168.273307 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.320445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631460 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.002 local terms energy: -164.886550 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -599.376088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691200 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.002 local terms energy: -157.833281 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.884 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -576.149417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357324 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.005 local terms energy: -148.360448 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -554.446435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829288 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -145.272726 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -541.721107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781015 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.066 local terms energy: -135.668987 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -41.447 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -557.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065062 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.001 local terms energy: -133.539720 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -517.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827244 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -143.286 Base-Backbone interact. energy: 0.524 local terms energy: -136.637065 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -529.005097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.509605 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.523 local terms energy: -123.592685 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.319 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -490.774090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.774090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354142 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.905 local terms energy: -119.746061 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -610.271646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.526035 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.007 local terms energy: -164.892468 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768137 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.696 local terms energy: -160.645440 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.490 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.307106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772918 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.013 local terms energy: -165.968409 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973927 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -148.171874 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.960 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.444665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.444665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017306 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -161.560 Base-Backbone interact. energy: 0.172 local terms energy: -152.091729 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -565.261679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490658 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.003 local terms energy: -141.753633 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -529.322697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764660 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -146.120 Base-Backbone interact. energy: 0.788 local terms energy: -145.409884 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 2.442 (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: 229 Temperature: 1.250000 Total energy: -513.324293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628071 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.827 local terms energy: -131.212959 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -40.958 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -494.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433230 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.800 local terms energy: -123.775404 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.028 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -479.961199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.961199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.053644 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.441 local terms energy: -121.991211 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.052986 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.123 local terms energy: -166.463796 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -604.381291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934471 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.000 local terms energy: -166.895732 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.276366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511539 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.592 local terms energy: -154.911909 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.750 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.738576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049537 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.825 local terms energy: -150.332221 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772956 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -135.348543 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -562.523620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407722 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.045 local terms energy: -148.772488 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -523.526408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265384 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.085 local terms energy: -129.476059 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -490.012732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.012732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986244 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -134.419 Base-Backbone interact. energy: 1.303 local terms energy: -128.350264 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 2.974 (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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.927923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222860 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.598 local terms energy: -127.757522 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -476.826113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.506770 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.550 local terms energy: -106.239833 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349497 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.001 local terms energy: -171.428599 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.595 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -604.878031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313775 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.001 local terms energy: -166.082937 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -52.393 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -591.843867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037677 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.000 local terms energy: -163.258333 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -585.558878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718827 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.000 local terms energy: -161.362752 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -577.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.968405 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.253 local terms energy: -154.468746 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -545.686725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977148 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.928 local terms energy: -138.815740 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.098 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.619164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007965 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.001 local terms energy: -144.534794 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -512.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341560 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -139.262 Base-Backbone interact. energy: 0.156 local terms energy: -128.902904 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -502.403992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062751 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.966 local terms energy: -140.695382 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -497.266975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929616 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -134.827 Base-Backbone interact. energy: -1.227 local terms energy: -126.322661 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.677 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.194237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461115 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.278 local terms energy: -168.377419 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.079238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.079238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458948 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.002 local terms energy: -170.594216 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -47.203 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -590.819415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941318 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.657 local terms energy: -156.322016 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.186918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723561 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.003 local terms energy: -154.538884 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -575.521376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764101 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.000 local terms energy: -152.011498 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -544.988910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.988910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244712 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -148.491 Base-Backbone interact. energy: -1.062 local terms energy: -149.239589 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -570.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407139 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.081810 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -512.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.044325 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.784 local terms energy: -136.963637 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.587 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -492.220354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081860 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.191 local terms energy: -132.572712 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -511.263715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922772 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.316 local terms energy: -129.413168 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -39.873 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.167602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.348333 (E_RNA) where: Base-Base interactions energy: -445.099 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.248657 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -595.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204068 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.002 local terms energy: -150.525748 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.527 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.016175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154870 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.176 local terms energy: -155.230496 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.191 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -584.639198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838945 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.281 local terms energy: -160.071029 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.248281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.248281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599810 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.062292 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.272069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763247 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.001 local terms energy: -146.064525 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.985 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -537.251694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868078 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -142.920 Base-Backbone interact. energy: 4.107 local terms energy: -136.221003 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -507.385502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664635 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -139.776 Base-Backbone interact. energy: 0.609 local terms energy: -143.410440 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.279 (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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -487.067138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.962810 (E_RNA) where: Base-Base interactions energy: -361.946 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.609 local terms energy: -126.408148 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -465.940628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146511 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.008 local terms energy: -105.364433 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.237007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414235 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.000 local terms energy: -167.500338 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.971 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.585067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714821 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -158.201646 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.971 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -585.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869699 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.001 local terms energy: -152.991683 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.484660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909025 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.575 local terms energy: -156.577381 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -575.765179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993193 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.819751 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.496 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -563.850672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072398 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.286 local terms energy: -147.605906 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -543.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028609 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.317 local terms energy: -143.802736 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.325 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -503.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809907 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.649 local terms energy: -119.881730 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.216 (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: 234 Temperature: 1.300000 Total energy: -488.007884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.007884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.983305 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -133.522 Base-Backbone interact. energy: 3.030 local terms energy: -133.702385 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -469.511477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.511477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.024427 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.201 local terms energy: -119.534363 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -606.279089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605343 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.005 local terms energy: -157.169400 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.215 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.666221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079167 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.000 local terms energy: -169.223851 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -50.938 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104825 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.006 local terms energy: -165.314547 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.970 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: 235 Temperature: 1.050000 Total energy: -587.598956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800490 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.468362 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -591.937190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251661 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.296 local terms energy: -160.862128 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751198 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.293 local terms energy: -160.528924 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -509.320671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384611 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -136.840 Base-Backbone interact. energy: 0.719 local terms energy: -130.333009 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -493.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.169263 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -135.620 Base-Backbone interact. energy: 0.491 local terms energy: -121.676438 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -510.140316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.140316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.424398 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.617 local terms energy: -125.647810 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -481.404513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.404513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.519820 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -131.817 Base-Backbone interact. energy: 1.231 local terms energy: -116.175964 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.956950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180574 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.203 local terms energy: -159.959886 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -591.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750552 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -162.244204 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.194 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -598.634592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.038954 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.043 local terms energy: -167.438253 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -52.678 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.757458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467949 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -165.776 Base-Backbone interact. energy: 0.330 local terms energy: -158.630494 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.054 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -574.820129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069834 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.574 local terms energy: -151.062930 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.051 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -574.822147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969401 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.004 local terms energy: -156.436135 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.690 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -530.037829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758694 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -145.842 Base-Backbone interact. energy: 1.874 local terms energy: -128.677695 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -41.327 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -509.893094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519978 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -142.362 Base-Backbone interact. energy: -1.213 local terms energy: -120.828655 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -40.074 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -496.196030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515710 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -137.924 Base-Backbone interact. energy: 1.997 local terms energy: -139.851851 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -475.092179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.092179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231987 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.328 local terms energy: -118.732980 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.252731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.264068 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.281 local terms energy: -165.121336 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.287046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437491 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.002 local terms energy: -153.011756 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.822804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282612 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.159 local terms energy: -158.045100 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531552 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.917975 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.490 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -580.603294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.603294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158334 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.486231 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -573.404190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512931 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.219 local terms energy: -149.260900 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -524.321352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.321352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859392 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -140.653 Base-Backbone interact. energy: 1.091 local terms energy: -131.692644 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -509.379964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917480 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -130.546 Base-Backbone interact. energy: 2.739 local terms energy: -142.255099 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -488.499853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158267 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.508 local terms energy: -114.692141 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -474.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639649 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -140.053 Base-Backbone interact. energy: 2.137 local terms energy: -109.536030 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -36.801 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -608.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.280625 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.002 local terms energy: -163.949840 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.752 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -593.746826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176814 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.003 local terms energy: -149.795693 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.138621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670386 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.003 local terms energy: -165.636022 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -587.523421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797415 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.115517 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -587.623241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916695 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.972447 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -569.729022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951145 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -149.485437 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -527.082977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152376 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.396 local terms energy: -131.000797 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.461 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -507.134810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.134810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995314 (E_RNA) where: Base-Base interactions energy: -368.653 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.063 local terms energy: -140.405005 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -490.021370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511808 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -137.084 Base-Backbone interact. energy: 2.988 local terms energy: -127.845699 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -482.868710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496384 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.058 local terms energy: -127.213581 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 5.628 (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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.639140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.639140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.733055 (E_RNA) where: Base-Base interactions energy: -443.903 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.000 local terms energy: -168.829490 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.415 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: 239 Temperature: 0.950000 Total energy: -589.557635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337898 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.291 local terms energy: -158.432838 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -598.722309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926790 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.000 local terms energy: -155.422941 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -582.441165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759144 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.218 local terms energy: -157.183967 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -46.930 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -575.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095345 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -150.739384 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -578.124680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740660 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.576 local terms energy: -144.636255 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -522.423504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369391 (E_RNA) where: Base-Base interactions energy: -387.418 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.301 local terms energy: -136.650502 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.946 (S_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: 239 Temperature: 1.250000 Total energy: -504.105468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.813775 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -138.287 Base-Backbone interact. energy: 0.167 local terms energy: -125.504013 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -512.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384299 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.779 local terms energy: -118.230791 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.513 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -486.700575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.700575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763221 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -135.091 Base-Backbone interact. energy: 1.060 local terms energy: -126.030076 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -604.510334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615935 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.000 local terms energy: -162.484736 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.845 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: 240 Temperature: 0.950000 Total energy: -583.932319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480549 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -156.659112 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -50.264 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -605.162022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298476 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.001 local terms energy: -169.921136 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.228 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: 240 Temperature: 1.050000 Total energy: -583.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568114 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.002 local terms energy: -155.412038 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.913 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -580.066645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431813 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.005 local terms energy: -137.288932 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.637761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910341 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -145.370581 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -517.543592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.353799 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.415 local terms energy: -139.176537 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -511.122011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845255 (E_RNA) where: Base-Base interactions energy: -384.183 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.428 local terms energy: -127.347715 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -494.194606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.852405 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.389 local terms energy: -116.326080 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.402 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -513.458913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726715 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -143.588 Base-Backbone interact. energy: -1.066 local terms energy: -125.612735 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.505189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688241 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.001 local terms energy: -164.036857 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.312 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -613.194379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.724888 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.002 local terms energy: -166.499653 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.576 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -574.821015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026585 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.211 local terms energy: -147.155501 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.048 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.466530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009788 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.085 local terms energy: -156.731104 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.913897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072341 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.290 local terms energy: -149.923341 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -572.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859317 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.005 local terms energy: -157.845794 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.531 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -516.873305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.873305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153870 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.651 local terms energy: -138.293732 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -498.510403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663735 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -136.185 Base-Backbone interact. energy: 1.673 local terms energy: -124.699843 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.422 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -510.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543386 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.434 local terms energy: -124.671351 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -481.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781633 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -137.730 Base-Backbone interact. energy: 1.409 local terms energy: -129.956696 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -36.409 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -611.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913114 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.000 local terms energy: -169.803002 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -48.346 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -600.962559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295912 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.000 local terms energy: -168.947914 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.797 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -593.213668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319185 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.044 local terms energy: -155.472176 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -579.818352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428181 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.003 local terms energy: -146.273112 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.088 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.998679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349452 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.283 local terms energy: -146.765293 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -571.019412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741080 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.020 local terms energy: -156.634197 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.028 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545345 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -147.535 Base-Backbone interact. energy: -2.037 local terms energy: -125.166163 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 2.082 (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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -509.909209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687817 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -148.828 Base-Backbone interact. energy: 0.255 local terms energy: -122.766928 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -519.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730703 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.856 local terms energy: -130.591269 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -509.659325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410516 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -135.542 Base-Backbone interact. energy: 0.479 local terms energy: -139.073673 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.934181 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.041 local terms energy: -166.555655 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -605.081165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266675 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.004 local terms energy: -166.775982 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.286255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573006 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.005 local terms energy: -152.582769 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.746 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.278732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634276 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.004 local terms energy: -158.117737 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.791 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -565.503473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757134 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.046 local terms energy: -143.842775 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538113 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.126 local terms energy: -157.280821 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -522.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587826 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -141.960 Base-Backbone interact. energy: 2.307 local terms energy: -139.738023 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -511.821641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592598 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -141.763 Base-Backbone interact. energy: 1.214 local terms energy: -138.360734 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -505.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895645 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.777 local terms energy: -121.262554 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -497.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508823 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -138.409 Base-Backbone interact. energy: 1.902 local terms energy: -126.588951 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.691 (S_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: 244 Temperature: 0.900000 Total energy: -601.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733397 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.175 local terms energy: -162.667275 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.389 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247793 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.000 local terms energy: -163.011064 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -590.555620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663871 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.374 local terms energy: -157.141647 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.804894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999120 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.005 local terms energy: -164.259800 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.831 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942605 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.018 local terms energy: -139.885505 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -554.283116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.763977 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.005 local terms energy: -148.050177 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.919848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467328 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -142.189 Base-Backbone interact. energy: 0.360 local terms energy: -135.707201 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -530.707112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.353312 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -149.457 Base-Backbone interact. energy: -1.658 local terms energy: -131.476884 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -42.128 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -515.468440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637186 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -137.052 Base-Backbone interact. energy: 0.840 local terms energy: -139.237931 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.372 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -501.345440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353486 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.205 local terms energy: -134.721098 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 5.008 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.694427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243271 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.009 local terms energy: -160.986234 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.322424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.322424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767722 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.000 local terms energy: -163.557918 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.086 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.785341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876095 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.124 local terms energy: -157.052982 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.213 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.787614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103094 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.041 local terms energy: -157.933211 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.582 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -581.470284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975393 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.000 local terms energy: -159.499700 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -555.356851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336189 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.003 local terms energy: -145.080638 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -497.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.960061 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.465 local terms energy: -140.479430 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -511.011310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.628917 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.507 local terms energy: -131.325145 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -491.908772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.908772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355369 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.508 local terms energy: -134.841572 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -483.420435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.420435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.722649 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -134.105 Base-Backbone interact. energy: 0.120 local terms energy: -106.966073 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -8.827 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 1.302 (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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.409867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531502 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.122 local terms energy: -166.539407 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.439 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -608.114181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216941 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.000 local terms energy: -169.992508 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.278501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836224 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.008 local terms energy: -162.366399 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -580.266598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754431 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -154.561328 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.565 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.124943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.124943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211512 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.157 local terms energy: -147.122306 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.512133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861202 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.010 local terms energy: -148.559650 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -516.744619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.744619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366419 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -133.808 Base-Backbone interact. energy: -1.514 local terms energy: -137.649770 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -517.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340899 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -136.086 Base-Backbone interact. energy: 2.178 local terms energy: -130.608693 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -514.533462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.533462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.944225 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -148.463 Base-Backbone interact. energy: -1.066 local terms energy: -123.677821 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -37.147 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: 246 Temperature: 1.350000 Total energy: -493.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.197498 (E_RNA) where: Base-Base interactions energy: -361.575 where: short stacking energy: -137.151 Base-Backbone interact. energy: 0.860 local terms energy: -134.666495 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.415908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514714 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -162.952350 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -600.020297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365217 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.009 local terms energy: -160.557607 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.536 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -599.390380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956126 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.002 local terms energy: -165.060938 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.615 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -578.228151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362728 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.001 local terms energy: -148.628343 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.076 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -577.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937528 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.280 local terms energy: -156.030026 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -577.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244279 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.001 local terms energy: -149.598544 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -532.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194459 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.229 local terms energy: -131.645722 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.045 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -512.922637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.251013 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.492 local terms energy: -116.451612 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -499.503279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847652 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -136.500 Base-Backbone interact. energy: -1.267 local terms energy: -130.468282 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -480.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852930 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -128.720 Base-Backbone interact. energy: 0.364 local terms energy: -133.578900 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 7.361 (S_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: 248 Temperature: 0.900000 Total energy: -601.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255282 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.612668 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.929 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449404 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.289 local terms energy: -172.225962 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.954 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.066233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.066233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374361 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.000 local terms energy: -157.905699 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.563774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684746 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.003 local terms energy: -145.715235 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -48.654 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -584.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664856 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.168804 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -562.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321109 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.005 local terms energy: -144.784928 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -522.948758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.948758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537272 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -140.110 Base-Backbone interact. energy: -1.831 local terms energy: -133.125408 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -40.146 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -519.678152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079808 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.211 local terms energy: -135.910347 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -493.192995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.192995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.429842 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -135.878 Base-Backbone interact. energy: 3.886 local terms energy: -121.995428 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -491.274010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.274010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300040 (E_RNA) where: Base-Base interactions energy: -372.153 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.810 local terms energy: -121.667966 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -596.902739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298458 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.180 local terms energy: -158.258431 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.454 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649266 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.002 local terms energy: -167.923681 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -52.387 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -588.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081211 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.002 local terms energy: -158.562876 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -585.215040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495314 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.000 local terms energy: -159.962486 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.280 (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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -594.797698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279314 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -159.216328 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.368 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -564.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238834 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.041 local terms energy: -148.887679 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -531.955716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.231087 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -151.689 Base-Backbone interact. energy: 4.040 local terms energy: -131.033376 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -497.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243456 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.702 local terms energy: -123.774605 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 4.594 (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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -491.855190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.855190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145248 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -134.724 Base-Backbone interact. energy: 0.544 local terms energy: -130.055520 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -494.706433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495180 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -127.545 Base-Backbone interact. energy: 1.497 local terms energy: -143.286896 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.767502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996131 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.001 local terms energy: -166.948223 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -52.208 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: 250 Temperature: 0.950000 Total energy: -595.082500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351983 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.167 local terms energy: -154.890319 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.947 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: 250 Temperature: 1.000000 Total energy: -586.116118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495228 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.004 local terms energy: -156.290279 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.612 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -593.611465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.611465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718157 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.002 local terms energy: -155.628497 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -578.594391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235268 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.003 local terms energy: -150.782791 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.106 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.027316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516972 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.001 local terms energy: -141.918398 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -532.309227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521629 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.554 local terms energy: -136.296509 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -516.933711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.933711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248192 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -147.805 Base-Backbone interact. energy: 1.106 local terms energy: -125.833458 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.165 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -494.521017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.521017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.416966 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.427 local terms energy: -128.108238 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -500.227011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971770 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.200 local terms energy: -118.191552 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -35.945 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -609.563451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.563451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692428 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.804395 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -50.797 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: 251 Temperature: 0.950000 Total energy: -590.595040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815777 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.987819 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -605.805590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141709 (E_RNA) where: Base-Base interactions energy: -441.687 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.003 local terms energy: -164.451078 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.636187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897584 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.003 local terms energy: -153.981648 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -583.998937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096715 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.291 local terms energy: -145.548639 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.942 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -560.057091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456875 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.004 local terms energy: -151.470712 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -527.974165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018438 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.842 local terms energy: -123.554398 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -504.608232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849686 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.763 local terms energy: -125.686229 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -39.446 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -510.229626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.229626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.138280 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -139.882 Base-Backbone interact. energy: 0.226 local terms energy: -133.925284 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -496.480088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406112 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.742 local terms energy: -118.346523 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -39.696 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.310957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.600463 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.280 local terms energy: -163.808070 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -604.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260963 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -167.364710 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.859 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -583.989742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309602 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.122 local terms energy: -150.591653 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.760 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.990223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194145 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.000 local terms energy: -163.790723 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -580.933979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462810 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.027 local terms energy: -154.342754 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.636 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -575.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350852 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -158.492600 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -506.559480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.559480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599409 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.243 local terms energy: -128.603728 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -524.419937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201879 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -149.990 Base-Backbone interact. energy: -1.283 local terms energy: -132.044906 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -521.448337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706902 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -134.825 Base-Backbone interact. energy: 0.026 local terms energy: -138.411478 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -501.716948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.716948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.689120 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -132.384 Base-Backbone interact. energy: 0.655 local terms energy: -138.943166 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.972 (S_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: -611.837115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997968 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.131 local terms energy: -166.411657 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.647 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.765895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833281 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.000 local terms energy: -170.949807 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.004557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629916 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.122 local terms energy: -156.011198 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -597.190161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.945319 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -161.430784 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.755 (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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -573.848549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.848549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083592 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.009 local terms energy: -148.059786 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.234829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697527 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.001 local terms energy: -143.891326 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -530.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008134 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -141.999 Base-Backbone interact. energy: 1.452 local terms energy: -139.294375 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -513.391438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998118 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.786 local terms energy: -129.552680 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -509.395373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968378 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -139.897 Base-Backbone interact. energy: -1.016 local terms energy: -126.196644 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -40.925 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -462.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.615876 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -126.657 Base-Backbone interact. energy: 0.154 local terms energy: -111.360018 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.192168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.526615 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.122 local terms energy: -176.104830 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -52.149 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: 254 Temperature: 0.950000 Total energy: -599.764275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997274 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.151 local terms energy: -161.200522 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.809866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938766 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.020 local terms energy: -165.821001 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347424 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.000 local terms energy: -162.350147 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.213 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -576.338669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772738 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.313 local terms energy: -143.376015 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -49.647 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -564.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398392 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.008 local terms energy: -143.033412 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -523.134263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.390030 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.281 local terms energy: -132.809138 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 5.256 (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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -515.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455008 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -142.160 Base-Backbone interact. energy: 0.618 local terms energy: -136.827933 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -494.658844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.524031 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -133.474 Base-Backbone interact. energy: 1.441 local terms energy: -115.449786 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -37.942 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -503.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497491 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -144.487 Base-Backbone interact. energy: -1.167 local terms energy: -117.834101 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.522 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -616.576824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.576824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136755 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.001 local terms energy: -175.262784 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.482070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773038 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.003 local terms energy: -164.869462 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.900 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -581.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857018 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.005 local terms energy: -154.547266 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -590.273894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491825 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.004 local terms energy: -156.463216 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -575.057373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509479 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.280 local terms energy: -150.865487 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.758 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -565.562688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343027 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.002 local terms energy: -150.748803 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.838 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -519.791240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039688 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.076 local terms energy: -140.193654 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -523.865804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.865804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968121 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.890 local terms energy: -136.388369 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -471.412737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647397 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.657 local terms energy: -112.466494 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -507.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463741 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.777 local terms energy: -128.364274 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.103328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339318 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.172 local terms energy: -159.958892 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -606.648607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.648607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929262 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.124 local terms energy: -159.323500 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.815 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.964285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395565 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.007 local terms energy: -159.568690 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -575.916535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452375 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.028 local terms energy: -150.523278 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -50.047 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: 256 Temperature: 1.100000 Total energy: -579.679749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063618 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.014 local terms energy: -157.723366 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -567.802177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004240 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -141.741814 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.479 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -537.430928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724279 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -151.309 Base-Backbone interact. energy: 0.330 local terms energy: -128.471136 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -525.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609982 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -142.672 Base-Backbone interact. energy: 0.733 local terms energy: -138.077041 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -511.829421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883653 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -139.218 Base-Backbone interact. energy: 2.788 local terms energy: -139.314798 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -486.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053327 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -132.652 Base-Backbone interact. energy: 4.610 local terms energy: -120.013948 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.185578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921760 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.004 local terms energy: -169.549385 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -51.950 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -597.797434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954255 (E_RNA) where: Base-Base interactions energy: -441.944 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.000 local terms energy: -156.009659 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.001 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: 257 Temperature: 1.000000 Total energy: -594.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651358 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.002 local terms energy: -159.931095 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198563 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.006 local terms energy: -153.486950 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.209063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568690 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.004 local terms energy: -153.540371 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -565.324550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931333 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.211 local terms energy: -146.901008 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -539.802872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.802872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877272 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.286 local terms energy: -132.796048 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -513.628452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.628452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523647 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.238 local terms energy: -126.525340 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -38.410 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -495.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933469 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.087 local terms energy: -128.674841 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -492.034840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558122 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -129.920 Base-Backbone interact. energy: 1.498 local terms energy: -126.990310 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.494956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585178 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.003 local terms energy: -163.512137 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.311 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -599.909811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161497 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.673205 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.627202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883744 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.002 local terms energy: -166.260629 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482992 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.063 local terms energy: -157.786579 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -570.672785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733431 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.065 local terms energy: -142.728066 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -45.544 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -567.409710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758152 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.299 local terms energy: -147.273973 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -525.905084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981692 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.984 local terms energy: -143.392768 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -39.893 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -526.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280690 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -142.354 Base-Backbone interact. energy: -1.088 local terms energy: -130.305295 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -39.512 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -518.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154104 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.215 local terms energy: -136.741911 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.711 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -503.857899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213751 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.602 local terms energy: -130.498581 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237655 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.002 local terms energy: -158.263023 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -604.379874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.517271 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.240 local terms energy: -164.037802 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -53.361 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.378891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449949 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.122 local terms energy: -161.551063 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.110402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342559 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.211 local terms energy: -161.903954 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -576.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068395 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.234 local terms energy: -148.102142 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -573.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581114 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.003 local terms energy: -152.899828 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -535.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138118 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.320 local terms energy: -144.552220 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -530.077814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567992 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -141.876 Base-Backbone interact. energy: -1.167 local terms energy: -129.137624 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -39.420 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -515.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330775 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -142.853 Base-Backbone interact. energy: 0.977 local terms energy: -134.459258 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -37.924 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -491.067850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.067850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.813908 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.749 local terms energy: -128.992370 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.712289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072073 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -164.975590 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -589.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001836 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.004 local terms energy: -167.709827 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -47.804 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -595.476197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654876 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.764527 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.770201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212080 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.165 local terms energy: -165.548621 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -570.666753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130810 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.020 local terms energy: -148.461353 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -558.437009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.437009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694331 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.004 local terms energy: -157.097448 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -530.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968087 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -145.488 Base-Backbone interact. energy: -1.038 local terms energy: -137.737583 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -506.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645975 (E_RNA) where: Base-Base interactions energy: -388.630 where: short stacking energy: -146.585 Base-Backbone interact. energy: -1.264 local terms energy: -120.752083 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.602 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -504.809171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482483 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -138.485 Base-Backbone interact. energy: 0.209 local terms energy: -127.337200 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 3.673 (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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -496.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843600 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -139.379 Base-Backbone interact. energy: 1.864 local terms energy: -131.138871 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 2.657 (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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -612.764783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.764783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187192 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.000 local terms energy: -170.861936 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285357 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.000 local terms energy: -159.382586 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -593.945493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096293 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.000 local terms energy: -152.676399 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.320 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.269647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605019 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -162.022947 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -571.558354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026770 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.130 local terms energy: -157.643214 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -583.813016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115336 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.576 local terms energy: -154.883420 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.115 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -531.433424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354642 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -145.243 Base-Backbone interact. energy: 0.804 local terms energy: -141.020954 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.935 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -514.025364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.239310 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -146.026 Base-Backbone interact. energy: 0.037 local terms energy: -136.314093 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.213 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -502.821494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816171 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -141.658 Base-Backbone interact. energy: 1.730 local terms energy: -118.937489 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.755 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -499.794735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275861 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -137.224 Base-Backbone interact. energy: -1.098 local terms energy: -125.759307 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.173 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -601.413634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626477 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.012 local terms energy: -167.754422 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.307 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.056698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.056698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207928 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.016660 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.783 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: 262 Temperature: 1.000000 Total energy: -587.388466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729217 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.002 local terms energy: -157.556965 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.135 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: 262 Temperature: 1.050000 Total energy: -593.416722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718359 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.000 local terms energy: -155.247770 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310238 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.000 local terms energy: -165.478867 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.713 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -566.995179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193742 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.002 local terms energy: -144.176359 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -532.202625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774651 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.086 local terms energy: -127.464467 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -509.637859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.637859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986767 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.918 local terms energy: -126.388034 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.395 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -505.157241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.157241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377812 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -141.370 Base-Backbone interact. energy: 3.535 local terms energy: -130.156373 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -482.494716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.494716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.675649 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -132.883 Base-Backbone interact. energy: 0.032 local terms energy: -112.507787 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -603.244441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434273 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -159.247674 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.125 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: 263 Temperature: 0.950000 Total energy: -591.665713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947220 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.027 local terms energy: -157.182064 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -588.906546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388424 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.661215 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.725 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -576.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436239 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -142.420472 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.185 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -582.809834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298424 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.799 local terms energy: -158.143791 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.123 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -554.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284216 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.649 local terms energy: -158.013119 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.388 (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: 263 Temperature: 1.200000 Total energy: -529.341520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.792983 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.361 local terms energy: -146.853420 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 1.451 (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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -531.275520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.275520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071657 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -148.157 Base-Backbone interact. energy: -1.791 local terms energy: -131.607271 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -39.705 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -517.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392652 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.148 local terms energy: -124.503572 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -39.720 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.867775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.922732 (E_RNA) where: Base-Base interactions energy: -352.400 where: short stacking energy: -133.136 Base-Backbone interact. energy: 2.611 local terms energy: -131.133797 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 3.055 (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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.927888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.189201 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.006 local terms energy: -160.843793 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -52.379 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -596.253113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485817 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.289 local terms energy: -163.906030 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.177612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319346 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.005 local terms energy: -156.928237 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -51.730 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303758 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.157 local terms energy: -154.075245 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389896 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.016 local terms energy: -147.225752 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -577.986161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137365 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.233468 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -533.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225276 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -148.563 Base-Backbone interact. energy: 2.263 local terms energy: -131.736232 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -503.852768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304790 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -131.735 Base-Backbone interact. energy: 0.974 local terms energy: -128.521917 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.977 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -504.484389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.484389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.728454 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -136.351 Base-Backbone interact. energy: 0.231 local terms energy: -126.380298 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -487.538234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357024 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -131.767 Base-Backbone interact. energy: 4.431 local terms energy: -128.671656 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 1.819 (S_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: -613.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224957 (E_RNA) where: Base-Base interactions energy: -448.850 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.002 local terms energy: -164.373401 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -51.402 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.031614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469970 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.000 local terms energy: -160.927754 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.040 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.134709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226857 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -163.138544 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -585.521118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897832 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.023 local terms energy: -161.633705 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.581 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: 265 Temperature: 1.100000 Total energy: -569.178982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520747 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.003 local terms energy: -140.312682 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -45.784 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -566.578104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869038 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.413 local terms energy: -152.502646 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -541.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.227643 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.742 local terms energy: -144.641972 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -45.210 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -512.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111783 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -143.265 Base-Backbone interact. energy: -1.217 local terms energy: -137.819387 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -504.215397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.215397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.016527 (E_RNA) where: Base-Base interactions energy: -382.312 where: short stacking energy: -140.302 Base-Backbone interact. energy: 1.929 local terms energy: -125.633200 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -482.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262691 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.084 local terms energy: -127.698856 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.028371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374370 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.010708 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -610.684794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850814 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.239 local terms energy: -169.841294 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -52.117 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.139560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506118 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.003 local terms energy: -160.626420 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.455 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -584.791585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155977 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.003 local terms energy: -153.369983 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761870 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.000 local terms energy: -156.942610 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.439 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -569.673474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868828 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.044 local terms energy: -142.352145 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -542.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040152 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.099 local terms energy: -146.761734 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -42.749 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -526.797816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588369 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.639 local terms energy: -132.116829 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -460.742283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.742283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806261 (E_RNA) where: Base-Base interactions energy: -343.189 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.287 local terms energy: -119.375552 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -494.778365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222284 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -137.858 Base-Backbone interact. energy: 0.581 local terms energy: -142.401337 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.684606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.684606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910267 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.155888 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.628 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -602.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676095 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -164.649791 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.330897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383034 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.000 local terms energy: -161.155319 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -574.028385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.028385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323957 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.001 local terms energy: -148.755861 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -577.477461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855672 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.333 local terms energy: -151.900677 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -550.925373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289194 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.894 local terms energy: -139.244871 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -550.658573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375073 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.020 local terms energy: -141.930628 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.756 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -520.309670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483210 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.435 local terms energy: -130.287983 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -448.600976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.600976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955025 (E_RNA) where: Base-Base interactions energy: -335.374 where: short stacking energy: -126.269 Base-Backbone interact. energy: 9.731 local terms energy: -125.312329 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -32.256 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -484.024257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.024257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616055 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.284 local terms energy: -137.635415 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -601.972309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135428 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.559 local terms energy: -159.818578 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.521766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.521766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778114 (E_RNA) where: Base-Base interactions energy: -441.209 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.041 local terms energy: -163.527955 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.464 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.552650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876562 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -166.289381 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.154374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236129 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.043 local terms energy: -147.507961 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.619 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.750059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066827 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.002 local terms energy: -155.939610 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -539.645188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.094647 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -154.920 Base-Backbone interact. energy: 0.536 local terms energy: -134.392443 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -38.492 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: 268 Temperature: 1.200000 Total energy: -561.274276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453096 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.000 local terms energy: -148.556829 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.467 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -527.829766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323447 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -144.528 Base-Backbone interact. energy: 3.818 local terms energy: -129.205808 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -40.328 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -491.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348726 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -134.098 Base-Backbone interact. energy: 0.030 local terms energy: -127.430948 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 5.669 (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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -439.049645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.049645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.604152 (E_RNA) where: Base-Base interactions energy: -320.186 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.388 local terms energy: -121.030045 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.880691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080717 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -157.959313 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.719110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124753 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.047 local terms energy: -158.878808 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -604.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832606 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.002 local terms energy: -161.453588 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -580.440396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666471 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.002 local terms energy: -152.567570 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -49.709 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -567.657096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967291 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.001 local terms energy: -149.696056 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.846 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -579.837984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431807 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.120982 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -546.156045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630821 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -154.124 Base-Backbone interact. energy: -1.391 local terms energy: -132.048269 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -517.186545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.186545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710058 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -145.732 Base-Backbone interact. energy: 1.214 local terms energy: -119.606267 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -485.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.606838 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -140.366 Base-Backbone interact. energy: 2.584 local terms energy: -108.220569 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -473.727683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.727683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.833793 (E_RNA) where: Base-Base interactions energy: -345.891 where: short stacking energy: -122.210 Base-Backbone interact. energy: 0.308 local terms energy: -131.250783 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -605.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800683 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.001 local terms energy: -165.534787 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.674401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905538 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.001 local terms energy: -167.268605 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -588.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640549 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.000 local terms energy: -152.805238 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -587.666207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022840 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.000 local terms energy: -156.054544 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.642 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: 270 Temperature: 1.100000 Total energy: -586.663749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875288 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.293 local terms energy: -155.796299 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.451959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058886 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.002 local terms energy: -140.565834 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -520.505113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848640 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -146.290 Base-Backbone interact. energy: 2.574 local terms energy: -124.521051 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -527.694055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.694055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671613 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -146.310 Base-Backbone interact. energy: -1.505 local terms energy: -129.582905 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -40.745 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -485.166497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.166497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701890 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -143.615 Base-Backbone interact. energy: 0.914 local terms energy: -106.649245 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -499.727440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.727440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769585 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.605 local terms energy: -132.851100 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.274634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479688 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.814 local terms energy: -169.842300 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.095940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291017 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.002 local terms energy: -162.868279 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.799388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142934 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -159.600146 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496614 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.002 local terms energy: -157.057605 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -575.754384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152681 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.047 local terms energy: -156.410694 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.127701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209183 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.128 local terms energy: -153.785234 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -528.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388737 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -137.744 Base-Backbone interact. energy: 1.564 local terms energy: -135.526866 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -526.552951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.552951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819834 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.591 local terms energy: -125.583732 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -494.656781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406250 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.745 local terms energy: -125.498780 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -35.307 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -515.650709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.650709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.942762 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -147.454 Base-Backbone interact. energy: -1.136 local terms energy: -125.912806 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 2.292 (S_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: 272 Temperature: 0.900000 Total energy: -603.173756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345251 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.042 local terms energy: -163.116095 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.464619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601217 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.518571 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.422 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.809854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987727 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.281 local terms energy: -161.091277 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.376 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.263983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.263983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531525 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.200 local terms energy: -159.694824 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.248756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408856 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.003 local terms energy: -152.447050 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -573.249013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429604 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.006 local terms energy: -161.132907 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.557 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -544.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419904 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -150.823 Base-Backbone interact. energy: 0.602 local terms energy: -131.634734 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.346 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -540.228680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924058 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -146.552 Base-Backbone interact. energy: 8.341 local terms energy: -142.242375 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -488.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.038095 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -139.666 Base-Backbone interact. energy: 0.770 local terms energy: -112.773639 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -483.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098327 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -133.828 Base-Backbone interact. energy: 0.075 local terms energy: -122.998437 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.826 (S_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: 273 Temperature: 0.900000 Total energy: -609.998042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.545886 (E_RNA) where: Base-Base interactions energy: -449.440 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.004 local terms energy: -161.102366 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.846 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -594.630035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898530 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.042 local terms energy: -149.455825 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -577.474350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977949 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.002 local terms energy: -157.634761 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -46.969 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -583.506927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621096 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -160.229 Base-Backbone interact. energy: 0.434 local terms energy: -158.450050 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -53.003 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.829640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915246 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.003 local terms energy: -164.334278 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531687 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.324407 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.716 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -528.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.066484 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -146.350 Base-Backbone interact. energy: 2.669 local terms energy: -127.985888 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -534.758664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.030871 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -146.712 Base-Backbone interact. energy: 0.625 local terms energy: -128.438548 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -507.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115739 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.596 local terms energy: -124.006694 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -496.921365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980775 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -129.502 Base-Backbone interact. energy: 3.039 local terms energy: -134.233252 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -41.005 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.816826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862193 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.002 local terms energy: -163.988631 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -610.972828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.304902 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.002 local terms energy: -171.833438 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.082 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.078996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.078996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324685 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.002 local terms energy: -161.317408 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -570.105332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392286 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.006 local terms energy: -150.158627 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.624425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631981 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -153.509620 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.828642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240805 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.124 local terms energy: -154.516158 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.748 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -548.163474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871127 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -150.599 Base-Backbone interact. energy: -1.570 local terms energy: -141.956583 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -539.992379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395999 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -151.856 Base-Backbone interact. energy: 2.461 local terms energy: -134.790121 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.203 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -481.724462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.724462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400229 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.934 local terms energy: -117.163749 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -485.709505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031306 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -144.602 Base-Backbone interact. energy: 1.250 local terms energy: -115.882079 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -605.065807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333676 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.299 local terms energy: -168.571069 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929431 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.439744 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -602.397834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474443 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.240 local terms energy: -161.470904 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.605 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -603.829238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127540 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -164.692832 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -565.095664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720008 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.000 local terms energy: -149.927025 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.414 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -543.040804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.040804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.091184 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -153.368 Base-Backbone interact. energy: 0.926 local terms energy: -132.588871 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -38.712 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -570.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155119 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.458 local terms energy: -144.634391 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -521.818472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.818472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157014 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.277 local terms energy: -131.624178 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -39.924 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -484.314150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396914 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.296 local terms energy: -122.238249 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.935 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -513.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687179 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -143.195 Base-Backbone interact. energy: 0.009 local terms energy: -126.578409 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -598.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.028868 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.000 local terms energy: -159.210504 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -595.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439502 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.305 local terms energy: -159.629571 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.533 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: 276 Temperature: 1.000000 Total energy: -595.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482546 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -160.405193 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.334687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462892 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.042 local terms energy: -154.448074 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.277 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: 276 Temperature: 1.100000 Total energy: -545.351717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626483 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.298 local terms energy: -139.284458 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -565.692119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945649 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -163.733 Base-Backbone interact. energy: 2.014 local terms energy: -141.317160 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -572.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386623 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.576 local terms energy: -150.116486 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.081 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -516.180750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960599 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -140.021 Base-Backbone interact. energy: -1.784 local terms energy: -128.044235 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 3.780 (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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -501.642289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643490 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -142.380 Base-Backbone interact. energy: 0.233 local terms energy: -135.184662 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -484.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979370 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -139.865 Base-Backbone interact. energy: 0.854 local terms energy: -121.941022 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 5.649 (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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674368 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.919821 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.474 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -597.693937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988159 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.557512 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -604.218052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830367 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.021 local terms energy: -166.740219 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -583.035164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532576 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.122 local terms energy: -153.476617 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.976 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -549.583559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050057 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.977 local terms energy: -138.454776 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -568.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268162 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.838505 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -552.609952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517148 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.130 local terms energy: -147.319141 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -518.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.434026 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.265 local terms energy: -130.908690 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -526.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.926091 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -143.777 Base-Backbone interact. energy: 1.094 local terms energy: -140.957695 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -41.028 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -478.918087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.784682 (E_RNA) where: Base-Base interactions energy: -361.510 where: short stacking energy: -135.361 Base-Backbone interact. energy: -1.271 local terms energy: -118.003307 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.026808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078082 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -165.183 Base-Backbone interact. energy: 0.323 local terms energy: -165.171234 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.219561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451318 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.005 local terms energy: -155.328479 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.431 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: 278 Temperature: 1.000000 Total energy: -587.662409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168048 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.575 local terms energy: -152.357588 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.211 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -585.425973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761299 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.165 local terms energy: -160.397398 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -557.956981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427627 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -153.598 Base-Backbone interact. energy: -1.144 local terms energy: -140.953966 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.949296 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.005 local terms energy: -158.409678 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -557.880188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018518 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.010 local terms energy: -144.309238 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -512.999707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.999707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682283 (E_RNA) where: Base-Base interactions energy: -382.395 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.921 local terms energy: -132.366882 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -513.319742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051868 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -149.411 Base-Backbone interact. energy: 1.073 local terms energy: -123.116230 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -474.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.970696 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.255 local terms energy: -120.257396 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -37.252 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -602.803833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.803833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036751 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -173.426 Base-Backbone interact. energy: 1.784 local terms energy: -162.744064 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.059823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188188 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.001 local terms energy: -158.442299 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.033961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804237 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.060 local terms energy: -165.043520 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.306455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439154 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.014 local terms energy: -155.354529 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.349 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: 279 Temperature: 1.100000 Total energy: -547.607500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.321704 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.964 local terms energy: -136.634789 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -579.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817167 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.002 local terms energy: -153.012908 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -577.501825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959331 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.042 local terms energy: -145.929733 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.682 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: 279 Temperature: 1.250000 Total energy: -509.397720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.397720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650052 (E_RNA) where: Base-Base interactions energy: -373.131 where: short stacking energy: -137.231 Base-Backbone interact. energy: 6.445 local terms energy: -144.545861 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -507.547745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616561 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.209 local terms energy: -137.377059 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -41.501 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -489.226217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.239991 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -134.461 Base-Backbone interact. energy: -0.584 local terms energy: -120.369290 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.606957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.771338 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.000 local terms energy: -162.214425 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.008091 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.238 local terms energy: -162.869408 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.038501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420845 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.280 local terms energy: -169.467304 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -48.298 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.096346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264047 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.157 local terms energy: -157.856375 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.197915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330565 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.167 local terms energy: -154.071699 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -549.533654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162067 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -155.297 Base-Backbone interact. energy: 0.498 local terms energy: -143.625478 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -558.382545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155687 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.289 local terms energy: -146.598220 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -516.440433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.440433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.923157 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -141.673 Base-Backbone interact. energy: 0.410 local terms energy: -133.472035 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -36.118 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.847615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283977 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -136.029 Base-Backbone interact. energy: 1.821 local terms energy: -128.555362 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -480.559034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.559034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931998 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -122.822 Base-Backbone interact. energy: -1.282 local terms energy: -127.402617 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.510 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999679 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.921838 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.626 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.816878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036038 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.002 local terms energy: -164.446259 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.802570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097627 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.731 local terms energy: -156.572394 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.788 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.475351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584970 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -155.536129 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -596.685203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903798 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.002 local terms energy: -154.478731 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.523 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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200174 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.003 local terms energy: -151.426598 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.566981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317772 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -150.918 Base-Backbone interact. energy: 1.476 local terms energy: -134.794940 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -519.364650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.364650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751115 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -137.928 Base-Backbone interact. energy: 0.249 local terms energy: -143.871766 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -39.804 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -490.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.499869 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -133.380 Base-Backbone interact. energy: 0.039 local terms energy: -133.842604 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -465.484087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.484087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.440325 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.533 local terms energy: -109.333071 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.310430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489840 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -165.077592 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.108 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -604.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724418 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.002 local terms energy: -171.379617 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -580.497648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069187 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.851 local terms energy: -158.607069 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.291997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552192 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -153.857897 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -576.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738084 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.283 local terms energy: -153.392328 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -563.644848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122520 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.005 local terms energy: -154.802617 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -545.183889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.183889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471022 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -154.954 Base-Backbone interact. energy: 0.342 local terms energy: -147.748199 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -506.437418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.326303 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.406 local terms energy: -128.419148 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -472.235920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.175518 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.391 local terms energy: -128.610172 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -477.748354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908811 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -130.621 Base-Backbone interact. energy: 5.136 local terms energy: -120.254361 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -599.480790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807657 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.122 local terms energy: -165.460153 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.165 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -610.219900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.219900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474231 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -169.213551 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -589.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808946 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.021 local terms energy: -159.186892 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.919 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: 283 Temperature: 1.050000 Total energy: -584.130177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194693 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.002 local terms energy: -158.338290 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.777054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289419 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.308960 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.769 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -570.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880264 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -144.648300 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -532.873551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.873551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891674 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -151.090 Base-Backbone interact. energy: 0.940 local terms energy: -138.517073 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -525.444549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585011 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -150.241 Base-Backbone interact. energy: 2.007 local terms energy: -127.276713 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -482.046319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.046319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.896502 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.315 local terms energy: -115.591022 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -468.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.838114 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -120.806 Base-Backbone interact. energy: 1.129 local terms energy: -126.228801 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.545842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741667 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.149 local terms energy: -170.065302 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -597.620011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699400 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -156.111770 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.836764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408998 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.000 local terms energy: -174.612593 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242381 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.969069 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -575.344438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850073 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.003 local terms energy: -149.605642 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.646 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -571.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204254 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.122 local terms energy: -150.511738 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -525.111736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845212 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.093 local terms energy: -127.323243 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -40.396 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -533.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075034 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -148.682 Base-Backbone interact. energy: 3.243 local terms energy: -132.623705 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -496.278608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.738150 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -142.243 Base-Backbone interact. energy: 1.431 local terms energy: -103.392012 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -475.017542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.017542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651633 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -130.816 Base-Backbone interact. energy: 3.593 local terms energy: -130.887875 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 2.634 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536996 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.005 local terms energy: -166.187586 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081169 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.005 local terms energy: -160.176608 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.844 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -589.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552150 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.017 local terms energy: -152.803676 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -595.488004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608821 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.173 local terms energy: -166.161259 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -574.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092499 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.270 local terms energy: -158.708748 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.601 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191606 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -154.009193 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.935 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -510.906516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449844 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -143.173 Base-Backbone interact. energy: -1.362 local terms energy: -132.393276 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -515.343554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713391 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.884 local terms energy: -131.974196 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -502.871201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.871201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150219 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.794 local terms energy: -132.030918 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -471.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982791 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.774 local terms energy: -119.675068 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -603.980388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140290 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.004 local terms energy: -165.628378 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -601.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726941 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.000 local terms energy: -160.720034 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -47.979 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: 286 Temperature: 1.000000 Total energy: -588.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753772 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.007 local terms energy: -161.120847 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.181 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -584.666809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932895 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.001 local terms energy: -150.541672 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -584.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391748 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.157 local terms energy: -156.437381 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -50.310 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.631795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047628 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -153.496 Base-Backbone interact. energy: 0.500 local terms energy: -154.607563 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -49.212 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -537.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104233 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -147.446 Base-Backbone interact. energy: 4.527 local terms energy: -140.459861 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.997 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -501.521102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305455 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.154 local terms energy: -123.325442 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -38.212 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: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -513.953317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123284 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.099 local terms energy: -129.628000 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -466.369876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.369876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308115 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -123.957 Base-Backbone interact. energy: 2.319 local terms energy: -109.735890 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.436097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.436097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673608 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.000 local terms energy: -170.709140 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.384602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568439 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.290 local terms energy: -164.991583 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.299 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -591.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029813 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.003 local terms energy: -165.676347 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.812 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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598862 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.003 local terms energy: -169.072439 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -586.413526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612684 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.745377 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.757 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -569.296301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565247 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.009 local terms energy: -157.096571 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -542.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836869 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.500 local terms energy: -137.581842 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -496.047641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.047641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134279 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -142.234 Base-Backbone interact. energy: -1.064 local terms energy: -116.650322 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -503.031742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.031742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930814 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.340 local terms energy: -135.602038 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.676 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -485.263167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641712 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.256 local terms energy: -123.166714 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 8.379 (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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -606.022547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.491761 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.000 local terms energy: -168.297566 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -48.478 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.447124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874285 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.000 local terms energy: -168.132556 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.375 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -592.358993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232014 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.003 local terms energy: -169.734997 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.066 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.853059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400557 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.004 local terms energy: -156.577558 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.747 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -576.824719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104393 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.136 local terms energy: -152.393041 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.071784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.318353 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.009 local terms energy: -147.228399 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -520.426780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634884 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -146.245 Base-Backbone interact. energy: 0.770 local terms energy: -140.968976 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -36.645 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: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -543.143640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966508 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.810 local terms energy: -139.570270 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.600 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -490.815336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.884731 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -129.019 Base-Backbone interact. energy: 0.140 local terms energy: -138.875760 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.845 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -478.607858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.607858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.839919 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.734 local terms energy: -115.676063 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.667925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291559 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.584178 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.069 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -601.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799642 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.000 local terms energy: -163.219578 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.733778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088237 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.077873 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -51.795 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.447309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768644 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.010 local terms energy: -151.956741 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.670 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -580.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284803 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.239 local terms energy: -155.543033 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -571.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091023 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.292 local terms energy: -149.890557 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -523.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.899927 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.787 local terms energy: -140.638587 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -531.648561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.605544 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.545 local terms energy: -129.217677 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -497.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694475 (E_RNA) where: Base-Base interactions energy: -374.943 where: short stacking energy: -143.369 Base-Backbone interact. energy: 2.119 local terms energy: -126.661632 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -474.360383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807456 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.947 local terms energy: -115.235337 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.737319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181510 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.000 local terms energy: -166.188411 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -605.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050237 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.546114 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.667883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965823 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.156 local terms energy: -156.667587 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.301 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: 290 Temperature: 1.050000 Total energy: -581.752713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930818 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.097 local terms energy: -156.417030 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.127322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615075 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.008 local terms energy: -157.089845 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -576.497331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195060 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.000 local terms energy: -159.231446 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -532.943733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434268 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -149.011 Base-Backbone interact. energy: 0.464 local terms energy: -134.376398 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -517.353882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603705 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -147.338 Base-Backbone interact. energy: 2.970 local terms energy: -130.466167 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -499.826676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.826676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866415 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.314 local terms energy: -136.529562 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 3.040 (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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -477.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398384 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.494 local terms energy: -115.472483 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.324076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736392 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.080 local terms energy: -161.009310 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.679 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -594.691445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.091589 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.122 local terms energy: -152.126409 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.700130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005966 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.003 local terms energy: -158.587379 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856753 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.000 local terms energy: -162.373890 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -581.392350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.552213 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.125 local terms energy: -153.115111 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -543.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641555 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.882 local terms energy: -144.306244 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.467 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -572.555384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610000 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.012 local terms energy: -145.864136 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -506.889720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.889720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183844 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -142.049 Base-Backbone interact. energy: 2.157 local terms energy: -124.911013 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -492.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532675 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.675 local terms energy: -118.730296 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -494.245053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.245053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.815718 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.674 local terms energy: -116.016125 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 1.571 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -603.299513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.699998 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -166.394583 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342492 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -165.982 Base-Backbone interact. energy: 0.353 local terms energy: -162.579288 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.787091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390106 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.158 local terms energy: -157.860015 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.573966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806949 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.292 local terms energy: -163.392129 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.710 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -551.669902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.406844 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -147.820 Base-Backbone interact. energy: 1.276 local terms energy: -149.022314 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -42.783 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -561.707692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047646 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.067 local terms energy: -143.295280 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -46.663 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.514123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098413 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.185 local terms energy: -151.553957 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724410 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -142.098 Base-Backbone interact. energy: -1.114 local terms energy: -134.368438 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -500.223182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577641 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.129 local terms energy: -135.218892 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -39.007 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -478.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515736 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.469 local terms energy: -121.303646 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.900192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048994 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.042 local terms energy: -160.788509 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.268 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.028162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445373 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.724 local terms energy: -162.301587 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.461 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -601.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680341 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.002 local terms energy: -159.934315 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.759108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892595 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -164.626 Base-Backbone interact. energy: 0.758 local terms energy: -161.624826 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -558.043549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400485 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -151.260 Base-Backbone interact. energy: -1.512 local terms energy: -145.901958 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -563.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464540 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.058 local terms energy: -159.922312 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -563.051453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160680 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.003 local terms energy: -141.794600 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -46.477 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -515.970912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473631 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.801 local terms energy: -132.237657 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -504.835540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.716683 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.648 local terms energy: -129.643256 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.773 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -496.341784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.323222 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.865 local terms energy: -135.023624 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 5.981 (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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.066753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207866 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.003 local terms energy: -170.054194 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -52.348 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -587.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810969 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.167 local terms energy: -155.984640 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -49.301 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -593.584850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.860744 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.001 local terms energy: -164.355409 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.963248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359744 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.240 local terms energy: -163.197439 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -573.528443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749250 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.012 local terms energy: -145.788166 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -543.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948051 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -151.813 Base-Backbone interact. energy: 7.726 local terms energy: -143.590763 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.926 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -557.942917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.374834 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.002 local terms energy: -143.787044 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -509.695083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.371785 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.462 local terms energy: -115.489250 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -488.309475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.512322 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -135.471 Base-Backbone interact. energy: 2.277 local terms energy: -137.361038 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.031 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -483.459854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278351 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -134.536 Base-Backbone interact. energy: -1.047 local terms energy: -120.022621 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.966982 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.239 local terms energy: -163.098257 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -53.117 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: 295 Temperature: 0.950000 Total energy: -603.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901698 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.000 local terms energy: -161.418851 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -585.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031976 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -163.563 Base-Backbone interact. energy: 1.167 local terms energy: -156.210511 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.195 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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074218 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -156.634272 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -574.508970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024956 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.036 local terms energy: -153.786470 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.523846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599050 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -159.637 Base-Backbone interact. energy: 0.322 local terms energy: -147.047502 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -545.034373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.945782 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -151.394 Base-Backbone interact. energy: 0.473 local terms energy: -150.254683 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -501.816114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.816114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488895 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -145.608 Base-Backbone interact. energy: -1.460 local terms energy: -108.575888 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.122 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -496.289950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.635738 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -130.676 Base-Backbone interact. energy: -1.429 local terms energy: -130.593446 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -36.121 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -472.495653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.495653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.843264 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -127.012 Base-Backbone interact. energy: 0.473 local terms energy: -119.171194 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -32.047 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.933208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192291 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.000 local terms energy: -171.053394 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -601.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825919 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.003 local terms energy: -161.836882 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.188 (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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -590.481880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641182 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.003 local terms energy: -161.546091 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -578.249839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704851 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.004 local terms energy: -153.294457 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.470 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.840103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148577 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.639 local terms energy: -156.705966 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.205 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133021 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.123 local terms energy: -149.218855 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -539.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535687 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -149.048 Base-Backbone interact. energy: -1.175 local terms energy: -140.064620 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -501.485383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.132478 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.700 local terms energy: -127.002409 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -37.006 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -489.246515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.246515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.435669 (E_RNA) where: Base-Base interactions energy: -355.128 where: short stacking energy: -123.781 Base-Backbone interact. energy: -2.448 local terms energy: -133.860302 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -463.884207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.261206 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -125.126 Base-Backbone interact. energy: 0.203 local terms energy: -127.782774 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 6.377 (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: 297 Temperature: 0.900000 Total energy: -610.390509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.413360 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.000 local terms energy: -166.034954 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.536070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944553 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.040 local terms energy: -164.293812 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.023298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146474 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.045 local terms energy: -157.175817 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.253433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.654656 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -143.255142 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.241 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: 297 Temperature: 1.100000 Total energy: -568.294076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482247 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -157.770 Base-Backbone interact. energy: 0.109 local terms energy: -155.145872 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.020 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.434566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114428 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.159 local terms energy: -151.424045 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -537.764421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.301411 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.643 local terms energy: -144.113421 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.803 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -499.674037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.848013 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.984 local terms energy: -118.718273 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.122746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.985158 (E_RNA) where: Base-Base interactions energy: -369.745 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.284 local terms energy: -126.957034 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.809 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -463.118005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.143439 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -126.262 Base-Backbone interact. energy: 1.968 local terms energy: -109.015834 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 3.025 (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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -598.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698385 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.011 local terms energy: -162.716835 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785819 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.002 local terms energy: -158.400872 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.968 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.054443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179459 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.041 local terms energy: -154.906235 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -592.712881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097723 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.239 local terms energy: -150.393447 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -575.620766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014952 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.123 local terms energy: -152.357666 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.761131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.761131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081787 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.281 local terms energy: -155.979390 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.481 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -547.409669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208239 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -153.605 Base-Backbone interact. energy: 0.607 local terms energy: -134.832764 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -38.158 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -503.946035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.946035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.329945 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.532 local terms energy: -121.522331 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -495.527591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.527591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.598716 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -130.383 Base-Backbone interact. energy: -0.270 local terms energy: -126.509797 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -35.846 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -492.815574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.446253 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -132.512 Base-Backbone interact. energy: 2.260 local terms energy: -120.239855 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -607.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966600 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.161 local terms energy: -169.030604 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -611.427828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701632 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.006 local terms energy: -169.725323 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.875 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.704053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822087 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.634458 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -595.271831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.271831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757847 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -168.208270 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.502 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444075 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.714682 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -540.047715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139291 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -155.101 Base-Backbone interact. energy: 0.217 local terms energy: -134.911346 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -566.468481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678566 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.006 local terms energy: -147.612381 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -488.805301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668613 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -133.976 Base-Backbone interact. energy: 7.002 local terms energy: -133.695480 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -38.143 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -503.753877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.753877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.472074 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.829 local terms energy: -130.089082 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -488.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.589774 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.396 local terms energy: -116.470342 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.987089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048219 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.247 local terms energy: -162.942968 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -596.531428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007927 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -165.828 Base-Backbone interact. energy: -1.441 local terms energy: -162.120143 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.427 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.825885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287776 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.296 local terms energy: -162.242758 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.794732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421587 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -152.757675 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.721 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.063390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148410 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.003 local terms energy: -150.520958 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.560018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109812 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.983 local terms energy: -154.817750 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.679522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014223 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.290 local terms energy: -143.644981 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.532 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -501.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067412 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -137.800 Base-Backbone interact. energy: 2.480 local terms energy: -134.626234 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -494.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193931 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -144.977 Base-Backbone interact. energy: 2.498 local terms energy: -123.920849 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -503.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.059074 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -142.141 Base-Backbone interact. energy: -1.406 local terms energy: -123.786147 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.211 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -600.178672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642946 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.055 local terms energy: -165.091842 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.658 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.235827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473754 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.282 local terms energy: -169.730898 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -598.491514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784659 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.001 local terms energy: -160.227040 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.854 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.440503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190399 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.005 local terms energy: -164.427181 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -588.358386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567233 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.003 local terms energy: -154.828805 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -576.553665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998412 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.280 local terms energy: -142.692938 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -539.583244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.583244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.924729 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -156.168 Base-Backbone interact. energy: 1.439 local terms energy: -131.235935 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.698 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -499.907861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.907861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569768 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -134.704 Base-Backbone interact. energy: -1.128 local terms energy: -122.073652 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -490.647715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745773 (E_RNA) where: Base-Base interactions energy: -360.797 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.557 local terms energy: -130.391423 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -499.215813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.215813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.960707 (E_RNA) where: Base-Base interactions energy: -384.396 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.301 local terms energy: -121.262799 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -604.098085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751641 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.001 local terms energy: -162.975792 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.476 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843308 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.002 local terms energy: -158.345102 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.179739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394596 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.001 local terms energy: -152.806655 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.427167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767740 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.329 local terms energy: -145.542811 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.022180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211580 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.005 local terms energy: -149.528241 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908631 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.085 local terms energy: -157.541719 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.785 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -545.525874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115551 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -155.430 Base-Backbone interact. energy: -1.061 local terms energy: -138.841181 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -522.084692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961393 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -149.252 Base-Backbone interact. energy: 3.850 local terms energy: -133.935928 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.173 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -478.066227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.066227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499340 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.918 local terms energy: -120.518003 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -482.506657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.506657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.743862 (E_RNA) where: Base-Base interactions energy: -348.552 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.183 local terms energy: -137.008717 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.914110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239247 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.001 local terms energy: -163.995900 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.062 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -596.741872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990616 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.525 local terms energy: -162.722404 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -593.061515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360545 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -157.435599 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.800812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834546 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.002 local terms energy: -162.535867 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -573.642425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909213 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.002 local terms energy: -148.610658 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -555.088454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950668 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -157.683 Base-Backbone interact. energy: -1.203 local terms energy: -143.383025 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.194 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -570.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342039 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -140.947042 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.708 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -489.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513597 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -132.665 Base-Backbone interact. energy: 2.143 local terms energy: -113.376269 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.323914 (E_RNA) where: Base-Base interactions energy: -360.798 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.188 local terms energy: -141.714351 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.561 (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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -476.027503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285135 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -128.751 Base-Backbone interact. energy: 9.090 local terms energy: -124.093548 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.794 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -604.210957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607054 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.002 local terms energy: -158.952497 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547454 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.156 local terms energy: -166.998238 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -605.713771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047604 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -160.486368 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -582.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994680 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.003 local terms energy: -152.914598 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -555.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525826 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.573 local terms energy: -148.089264 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -563.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545763 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.923090 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -567.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295168 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.003 local terms energy: -155.575526 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.826436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933575 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -141.613 Base-Backbone interact. energy: 1.783 local terms energy: -123.694071 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.803021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.803021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782232 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.065 local terms energy: -127.139746 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -499.984425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533291 (E_RNA) where: Base-Base interactions energy: -369.492 where: short stacking energy: -137.139 Base-Backbone interact. energy: 0.800 local terms energy: -134.841796 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.366664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.468344 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.562141 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.907 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -612.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847089 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.239 local terms energy: -165.855242 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.582 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.334882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448514 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.078 local terms energy: -153.542212 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -596.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778521 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.249 local terms energy: -157.423645 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -548.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024914 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -148.629 Base-Backbone interact. energy: -1.764 local terms energy: -141.115789 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.260 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033813 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.521 local terms energy: -149.066861 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.562 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -567.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.519259 (E_RNA) where: Base-Base interactions energy: -421.471 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.294 local terms energy: -145.973980 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -509.409882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.409882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871825 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.838 local terms energy: -115.959101 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -505.181617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071679 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.470 local terms energy: -138.646800 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 3.890 (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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -502.473505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686507 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -128.405 Base-Backbone interact. energy: -1.517 local terms energy: -132.201099 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046640 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.174 local terms energy: -165.240818 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.254 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398024 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -166.145 Base-Backbone interact. energy: 1.343 local terms energy: -169.901850 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243125 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.000 local terms energy: -158.125924 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.623030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817045 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.076 local terms energy: -158.044115 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -52.210 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -587.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763340 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.000 local terms energy: -154.223625 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.498 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -541.019170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946166 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.660 local terms energy: -135.743414 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -38.936 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -559.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296123 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.123 local terms energy: -145.148567 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.535 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -511.548842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122043 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -139.985 Base-Backbone interact. energy: 0.322 local terms energy: -132.882750 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -523.138030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.615297 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -147.529 Base-Backbone interact. energy: 2.052 local terms energy: -133.768555 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -38.712 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -474.771792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.771792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.546058 (E_RNA) where: Base-Base interactions energy: -356.274 where: short stacking energy: -118.915 Base-Backbone interact. energy: -2.120 local terms energy: -117.151652 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -38.087 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -603.597984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.752544 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.001 local terms energy: -165.778467 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -46.667 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400080 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.002 local terms energy: -167.350794 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -597.974737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418764 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.004 local terms energy: -168.272576 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -579.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777909 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.321 local terms energy: -153.738767 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571568 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -160.981 Base-Backbone interact. energy: 0.185 local terms energy: -151.276416 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -576.078429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263903 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -156.500 Base-Backbone interact. energy: 2.290 local terms energy: -153.779070 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -524.138415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.138415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.355062 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.379 local terms energy: -125.953341 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -516.178345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045252 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -138.185 Base-Backbone interact. energy: -1.018 local terms energy: -133.372692 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -513.928181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046345 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -147.259 Base-Backbone interact. energy: 0.806 local terms energy: -128.345052 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -515.802080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688284 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.414 local terms energy: -125.782439 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -614.354139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.509786 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.009 local terms energy: -162.870121 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -52.751 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: 308 Temperature: 0.950000 Total energy: -600.090848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159756 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.016 local terms energy: -164.545969 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -582.791640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919119 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.156 local terms energy: -156.752494 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.635 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.478906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609155 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.005 local terms energy: -162.607747 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.227 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -572.753402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970532 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.038 local terms energy: -149.605290 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.818 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: 308 Temperature: 1.150000 Total energy: -571.949909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332935 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.002 local terms energy: -148.750115 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.583 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -516.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.754928 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.360 local terms energy: -137.103764 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -515.801184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491163 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -143.449 Base-Backbone interact. energy: 4.198 local terms energy: -125.359107 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -531.025048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345598 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -149.408 Base-Backbone interact. energy: -1.432 local terms energy: -134.613929 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.553 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -483.936644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.936644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769540 (E_RNA) where: Base-Base interactions energy: -363.936 where: short stacking energy: -134.738 Base-Backbone interact. energy: 2.283 local terms energy: -124.116831 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -606.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246356 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -172.957939 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -591.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922007 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.000 local terms energy: -160.864272 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.358 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594102 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.079 local terms energy: -162.260149 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -586.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200836 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.003 local terms energy: -148.550222 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.497218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683412 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.280 local terms energy: -163.872832 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -562.364515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.769663 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.004 local terms energy: -141.034772 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -515.502958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.502958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350808 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -141.586 Base-Backbone interact. energy: 1.525 local terms energy: -129.449166 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -37.138 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -516.944590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.944590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.271465 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -143.784 Base-Backbone interact. energy: 4.297 local terms energy: -130.717836 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.436512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.436512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008693 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -145.191 Base-Backbone interact. energy: -1.210 local terms energy: -141.120232 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -463.332090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.332090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451756 (E_RNA) where: Base-Base interactions energy: -348.874 where: short stacking energy: -125.086 Base-Backbone interact. energy: -1.464 local terms energy: -117.113478 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.246801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446161 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.042 local terms energy: -153.317079 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.046193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.046193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280416 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.728833 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970186 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.008 local terms energy: -164.381665 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -584.265588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975574 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -156.357909 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -581.336514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440735 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.281 local terms energy: -152.454259 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.429 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -576.973914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309631 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.009 local terms energy: -143.617742 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -522.282220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035867 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -145.882 Base-Backbone interact. energy: 1.608 local terms energy: -133.658360 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.856 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -517.967459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.967459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693303 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.402 local terms energy: -129.071925 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -43.458 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -517.165088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.165088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684105 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -142.545 Base-Backbone interact. energy: 2.835 local terms energy: -127.661868 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -468.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497005 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -142.808 Base-Backbone interact. energy: 7.822 local terms energy: -108.893452 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 3.353 (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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.189960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.380335 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.005 local terms energy: -162.694398 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.792 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.146438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266138 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.247 local terms energy: -163.132825 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.778132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101229 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.291 local terms energy: -161.885454 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -593.313653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494890 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.347 local terms energy: -163.424331 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -572.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671015 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.168 local terms energy: -153.484491 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -532.473175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.365775 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -138.917 Base-Backbone interact. energy: 0.786 local terms energy: -134.382383 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913489 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.003 local terms energy: -147.422074 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.047 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -517.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.084964 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -144.075 Base-Backbone interact. energy: 0.753 local terms energy: -120.846314 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.943 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -502.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423320 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.371 local terms energy: -136.108067 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 5.247 (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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -501.160300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.401261 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.690 local terms energy: -139.556960 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -39.597 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.811109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967707 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.000 local terms energy: -163.236420 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -598.171538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507086 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.043 local terms energy: -154.740675 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -605.192544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471747 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -157.812086 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.671 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -586.174984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310970 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.013 local terms energy: -144.511540 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.951 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -585.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034484 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.135 local terms energy: -147.745582 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -536.989216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.989216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965842 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.533 local terms energy: -142.683307 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -37.593 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.757624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.757624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355988 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -145.531606 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -514.728003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880818 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.270 local terms energy: -129.696519 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -37.740 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -520.204010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.884859 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -137.005 Base-Backbone interact. energy: 1.559 local terms energy: -136.238290 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -486.967453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296513 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -134.457 Base-Backbone interact. energy: 0.477 local terms energy: -119.164059 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.413062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815433 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.280 local terms energy: -169.812273 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.057887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171276 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.001 local terms energy: -168.592720 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.331 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -586.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158037 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.006 local terms energy: -156.573329 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.435984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566239 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.170 local terms energy: -158.856399 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.287 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.282131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267232 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.014 local terms energy: -153.838860 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -567.154996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.154996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217875 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.013 local terms energy: -135.487116 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -535.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.373882 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -153.962 Base-Backbone interact. energy: 0.835 local terms energy: -128.936745 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.471 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -537.072745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731213 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -146.194 Base-Backbone interact. energy: 1.804 local terms energy: -140.336195 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.190 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -515.676054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.103765 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -142.529 Base-Backbone interact. energy: 2.424 local terms energy: -141.321036 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -491.652987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487572 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.017 local terms energy: -126.872193 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.010801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268790 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.231461 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.590 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -596.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746425 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.001 local terms energy: -152.428124 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792801 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.041 local terms energy: -157.330079 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.356 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -588.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345311 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.002 local terms energy: -151.899733 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -50.483 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -569.927086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257621 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.003 local terms energy: -149.336049 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.111072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292883 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.005 local terms energy: -148.059373 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -530.340791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821229 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -143.671 Base-Backbone interact. energy: 0.343 local terms energy: -128.236661 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -516.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.848154 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.677 local terms energy: -139.773394 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -502.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521485 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -137.199 Base-Backbone interact. energy: 1.511 local terms energy: -113.321589 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.129 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -490.453013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.229716 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.295 local terms energy: -124.937243 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -604.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.399905 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.117 local terms energy: -165.084307 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.909 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.159946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600494 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.082 local terms energy: -159.026700 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.361 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: 315 Temperature: 1.000000 Total energy: -593.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546927 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -157.216982 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.310475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915888 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.002 local terms energy: -149.645406 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.221 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -588.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700484 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.157 local terms energy: -156.922786 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.177 (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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -579.370605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660515 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.039 local terms energy: -159.762898 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -517.853088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.452644 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.497 local terms energy: -131.858743 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.137 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -512.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129934 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -140.611 Base-Backbone interact. energy: 3.858 local terms energy: -121.272403 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -34.401 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -509.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461820 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -146.908 Base-Backbone interact. energy: 3.618 local terms energy: -129.755280 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -486.857267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.857267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563155 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -138.703 Base-Backbone interact. energy: 0.469 local terms energy: -128.603216 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -36.308 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.045067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405591 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.004 local terms energy: -157.524379 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.934699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020343 (E_RNA) where: Base-Base interactions energy: -445.811 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.208275 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.756 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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.063826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278623 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.123 local terms energy: -160.961249 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.577 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -583.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238045 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.004 local terms energy: -156.373261 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.405562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623421 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -165.763 Base-Backbone interact. energy: 0.079 local terms energy: -160.181485 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -588.281706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627115 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.009 local terms energy: -161.234375 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -522.383162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.383162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352083 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.516 local terms energy: -133.994400 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.633 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -512.201217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791468 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -150.265 Base-Backbone interact. energy: 4.643 local terms energy: -123.002831 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -501.627911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.386520 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.808 local terms energy: -131.247277 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -41.046 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -528.178253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480062 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.713 local terms energy: -143.122563 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -612.089466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.512607 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.002 local terms energy: -173.551908 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -51.304 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.035042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471101 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.003 local terms energy: -161.677519 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.039 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.560488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709055 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.124 local terms energy: -151.007391 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -45.843 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.545950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159679 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.008 local terms energy: -156.346933 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -577.661892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891215 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.049 local terms energy: -153.839137 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.823 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -531.462137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767881 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -144.253 Base-Backbone interact. energy: 1.340 local terms energy: -134.837245 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.933675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241844 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.001 local terms energy: -142.068575 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -518.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256319 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -140.588 Base-Backbone interact. energy: 2.540 local terms energy: -148.409281 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -523.185315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.185315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.746479 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.406 local terms energy: -134.238946 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -38.798 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -480.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103633 (E_RNA) where: Base-Base interactions energy: -355.909 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.846 local terms energy: -124.348301 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -34.121 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -613.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.263880 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -174.631501 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.222208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295755 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.042 local terms energy: -154.859571 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.676 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -585.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047492 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.006 local terms energy: -163.575051 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -591.091563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191245 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.005 local terms energy: -161.180891 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -530.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677654 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.117 local terms energy: -119.918516 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -36.853 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -568.559437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809129 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.002 local terms energy: -144.435302 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.430 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -563.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.874463 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.044 local terms energy: -142.971618 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -515.616662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809304 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -137.185 Base-Backbone interact. energy: 0.694 local terms energy: -128.727445 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -486.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.488666 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.407 local terms energy: -120.878873 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -493.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679006 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.931 local terms energy: -124.418436 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -36.769 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.629545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699375 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.321 local terms energy: -167.123456 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.408086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714550 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.004 local terms energy: -170.686760 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -587.981529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190865 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.002 local terms energy: -155.741461 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -45.999 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -597.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753922 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.278 local terms energy: -160.134155 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.929 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -538.586722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081421 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.976 local terms energy: -144.895790 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -40.473 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.135538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469028 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.042 local terms energy: -146.030681 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -572.611800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985868 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.004 local terms energy: -151.756148 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -501.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560533 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -135.153 Base-Backbone interact. energy: 0.315 local terms energy: -129.748850 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -35.877 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -516.952462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671268 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.290 local terms energy: -129.524616 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -38.687 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -504.139858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858267 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.699 local terms energy: -118.564220 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.616042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.846520 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.082 local terms energy: -172.286721 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.055 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -596.063922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129662 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.082 local terms energy: -165.659758 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -592.157645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825600 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.166 local terms energy: -157.182020 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.884 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.257241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614051 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.004 local terms energy: -159.640455 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.155 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -573.608270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850034 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.001 local terms energy: -143.439014 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.722 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -550.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041382 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -151.913 Base-Backbone interact. energy: 3.020 local terms energy: -137.155779 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -40.455 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -566.142207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631047 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.936997 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -519.140275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.140275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.364968 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -139.557 Base-Backbone interact. energy: 0.278 local terms energy: -138.600017 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -515.168753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679168 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -137.346 Base-Backbone interact. energy: -1.141 local terms energy: -132.243488 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -511.590753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805267 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -138.198 Base-Backbone interact. energy: -2.356 local terms energy: -135.814534 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 2.215 (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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.538544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865701 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.826622 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -49.836 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.391905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635061 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.575 local terms energy: -161.304429 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.432620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821825 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.041 local terms energy: -156.792639 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -587.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754585 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.575 local terms energy: -155.740993 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -573.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902580 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.003 local terms energy: -143.987533 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -566.579610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860710 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.009 local terms energy: -148.760345 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.713 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -538.604620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.505058 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -141.515 Base-Backbone interact. energy: 2.520 local terms energy: -144.813601 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -503.948369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.948369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896791 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.132 local terms energy: -128.171274 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -514.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.510210 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.275 local terms energy: -137.159097 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -498.177308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618568 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.557 local terms energy: -125.254983 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415920 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.000 local terms energy: -168.743709 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -599.630470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937645 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.043 local terms energy: -163.833462 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.502171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812154 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.076 local terms energy: -156.459965 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.913680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103824 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.015 local terms energy: -158.418350 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.941 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -589.923006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279742 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.214 local terms energy: -148.984046 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.909 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -566.945476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418168 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.006 local terms energy: -142.968719 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -527.381874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894948 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.660 local terms energy: -130.547247 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -38.701 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -519.326513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141473 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -146.578 Base-Backbone interact. energy: 0.561 local terms energy: -121.840710 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -495.863196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674750 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -143.357 Base-Backbone interact. energy: 0.570 local terms energy: -117.651338 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.398 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -478.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.390941 (E_RNA) where: Base-Base interactions energy: -339.120 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.791 local terms energy: -145.479752 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -610.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524328 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.001 local terms energy: -167.971336 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -601.911053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981337 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.122 local terms energy: -161.519048 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.448726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452330 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.000 local terms energy: -151.861212 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -583.087465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542642 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.010 local terms energy: -157.133487 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -51.076 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -576.750484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451775 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -154.692452 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.312 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -571.497265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846613 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.281 local terms energy: -143.389994 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -529.743462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.816762 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -144.723 Base-Backbone interact. energy: 1.904 local terms energy: -135.212394 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -40.575 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -524.946599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.946599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593881 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.015 local terms energy: -120.803837 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.578 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -502.473583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607764 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.630 local terms energy: -127.270921 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -501.472747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.472747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472124 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -131.260 Base-Backbone interact. energy: 1.728 local terms energy: -125.511148 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -603.444737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496811 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.000 local terms energy: -159.535716 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.679 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -597.013151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724927 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.149 local terms energy: -163.795344 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574358 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.588 local terms energy: -152.535724 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.067 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -581.853383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469531 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.541921 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.215924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402999 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.217337 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.797972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.220591 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.000 local terms energy: -151.209190 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.557 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: 324 Temperature: 1.200000 Total energy: -519.339515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.339515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144505 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.257 local terms energy: -142.894050 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.862 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -522.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182439 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -139.579 Base-Backbone interact. energy: -1.751 local terms energy: -121.714865 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -514.118631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.752626 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.494 local terms energy: -123.866714 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -485.783057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026607 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -135.387 Base-Backbone interact. energy: -1.201 local terms energy: -124.525840 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -598.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848254 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.165 local terms energy: -154.552802 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -592.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206000 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.003 local terms energy: -157.515179 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -602.399708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769500 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -170.113608 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.466 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -584.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670835 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.000 local terms energy: -147.965480 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.311 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.868229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081466 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.255 local terms energy: -145.857123 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -577.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505311 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.003 local terms energy: -148.625011 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -527.548738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561785 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -142.885 Base-Backbone interact. energy: 0.343 local terms energy: -133.888239 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -527.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733311 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -150.447 Base-Backbone interact. energy: -1.428 local terms energy: -128.369613 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -522.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539287 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.288 local terms energy: -137.386178 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -501.025550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328677 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -138.640 Base-Backbone interact. energy: 4.411 local terms energy: -141.147049 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 5.303 (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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031898 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -167.828659 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.654 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -598.453330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662929 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.578 local terms energy: -158.836283 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.560536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.860532 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.157 local terms energy: -160.726822 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.944322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053683 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.069 local terms energy: -151.429902 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.109 (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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.083746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306381 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.007 local terms energy: -144.586899 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -561.202841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671556 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.623 local terms energy: -140.503890 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -523.436351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.436351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.771659 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -145.751 Base-Backbone interact. energy: -1.072 local terms energy: -127.229930 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.070 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -524.133228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.665872 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -149.866 Base-Backbone interact. energy: 4.730 local terms energy: -124.643475 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -520.708079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331827 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -141.216 Base-Backbone interact. energy: 0.219 local terms energy: -129.986401 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -505.099792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289184 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -133.413 Base-Backbone interact. energy: 4.127 local terms energy: -129.698604 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.868 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.821227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.821227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047153 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -170.383274 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.780766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908096 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.042 local terms energy: -160.975380 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.343367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.343367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367831 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.006 local terms energy: -154.978273 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -594.216462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535239 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.011 local terms energy: -164.961488 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.034 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066580 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.003 local terms energy: -151.916361 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.406876 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.041 local terms energy: -156.374343 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.912 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -520.959878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.959878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686381 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.244 local terms energy: -129.382960 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -532.946248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410706 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -152.657 Base-Backbone interact. energy: 4.349 local terms energy: -138.617730 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -512.616580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.616580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231194 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -139.710 Base-Backbone interact. energy: -1.201 local terms energy: -130.283099 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -509.760214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.760214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272620 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -144.449 Base-Backbone interact. energy: 0.123 local terms energy: -119.482703 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -611.510383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622154 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.002 local terms energy: -170.856528 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.926 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.926165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274659 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -162.024 Base-Backbone interact. energy: 0.344 local terms energy: -161.525770 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.854830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241322 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.046 local terms energy: -161.790350 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.910 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: 328 Temperature: 1.050000 Total energy: -580.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667017 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.004 local terms energy: -150.524009 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.319 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.068289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457030 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.177 local terms energy: -162.521374 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.583 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.234919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819994 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.003 local terms energy: -146.835758 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.585 (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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -549.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687604 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -152.997 Base-Backbone interact. energy: 6.419 local terms energy: -139.645667 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -522.939613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.807367 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -138.095 Base-Backbone interact. energy: 1.784 local terms energy: -138.740105 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.951 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -499.606706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.606706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.020903 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.713 local terms energy: -121.290846 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -502.619468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.257191 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.075 local terms energy: -124.645876 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.541 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -604.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900416 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.003 local terms energy: -167.786411 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.958 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472307 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.009 local terms energy: -152.085892 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.940 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: 329 Temperature: 1.000000 Total energy: -589.821297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005816 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.001 local terms energy: -155.740781 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.913240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298893 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.239 local terms energy: -154.347943 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.703 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816646 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.020 local terms energy: -144.414119 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -44.758 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -569.454899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727763 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.005 local terms energy: -155.075018 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -534.126284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058026 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.368 local terms energy: -137.816670 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -506.070850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.070850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754735 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.850 local terms energy: -130.232550 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -507.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400189 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -133.015 Base-Backbone interact. energy: 0.416 local terms energy: -133.991712 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -40.353 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -511.760489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041665 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -140.952 Base-Backbone interact. energy: 3.910 local terms energy: -134.631853 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.281 (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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.300311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641031 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -168.220 Base-Backbone interact. energy: 0.698 local terms energy: -172.379234 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -591.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654853 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.014 local terms energy: -154.312597 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -585.806938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974544 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.000 local terms energy: -154.604604 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.588 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: 330 Temperature: 1.050000 Total energy: -585.541737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692012 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.122 local terms energy: -144.898865 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -580.899181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327864 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -159.352825 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.861 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -561.373686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800375 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.055 local terms energy: -136.974304 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.559 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -525.572957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.758452 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -139.093 Base-Backbone interact. energy: 2.597 local terms energy: -132.235807 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -38.964 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -527.327254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988086 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.757 local terms energy: -135.613497 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -519.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847012 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -141.410 Base-Backbone interact. energy: 2.712 local terms energy: -137.127945 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -515.518773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036318 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -146.381 Base-Backbone interact. energy: -2.651 local terms energy: -129.734122 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652950 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.006 local terms energy: -163.524310 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.694 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -607.344757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522916 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -159.115179 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -587.398107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857781 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.243 local terms energy: -151.997874 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -587.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308535 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.000 local terms energy: -161.514256 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -587.653716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987388 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.005 local terms energy: -152.673528 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -558.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621500 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -157.412 Base-Backbone interact. energy: 0.222 local terms energy: -141.333292 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -537.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336789 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.880 local terms energy: -141.462566 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -544.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671685 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.286 local terms energy: -138.240737 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -522.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.969161 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -149.574 Base-Backbone interact. energy: 1.265 local terms energy: -128.561021 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -36.051 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -499.712196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468481 (E_RNA) where: Base-Base interactions energy: -368.364 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.347 local terms energy: -131.757219 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -36.097 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -610.408174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557810 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.161 local terms energy: -170.287885 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.026781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129212 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.280 local terms energy: -164.591662 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -594.588335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861599 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.644214 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.962 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.123255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517475 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.149121 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.649 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: 332 Temperature: 1.100000 Total energy: -582.860118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433134 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.245 local terms energy: -152.650172 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -557.231911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618197 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.242 local terms energy: -145.821098 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -533.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819679 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.607 local terms energy: -151.626951 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -527.914058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.914058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464137 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -142.906 Base-Backbone interact. energy: 4.194 local terms energy: -142.444312 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -40.259 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -510.872221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763156 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -142.942 Base-Backbone interact. energy: 0.077 local terms energy: -131.564326 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -37.032 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -507.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157339 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -142.942 Base-Backbone interact. energy: 0.808 local terms energy: -120.725413 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -35.948 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.859370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043962 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.198 local terms energy: -170.825545 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.377 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -613.183422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.183422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285773 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.123 local terms energy: -170.471490 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.073905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459115 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.003 local terms energy: -159.272653 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716758 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.000 local terms energy: -168.833732 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.843 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -577.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277816 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.003 local terms energy: -153.985314 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.094 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: 333 Temperature: 1.150000 Total energy: -558.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155566 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.007 local terms energy: -147.980538 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -45.495 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: 333 Temperature: 1.200000 Total energy: -535.577303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542424 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -146.222 Base-Backbone interact. energy: -2.449 local terms energy: -139.959070 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -531.305439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614199 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.317 local terms energy: -132.704591 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -507.193475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.193475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.564868 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -145.005 Base-Backbone interact. energy: 0.182 local terms energy: -121.078374 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -515.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.124938 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -146.332 Base-Backbone interact. energy: 0.521 local terms energy: -117.644316 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.237518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506983 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.007 local terms energy: -160.768361 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.721129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014798 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -165.201552 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -47.042 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: 334 Temperature: 1.000000 Total energy: -595.927258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204607 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.012 local terms energy: -159.074566 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.771107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068069 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.281 local terms energy: -149.225818 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -578.929568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094081 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.280 local terms energy: -156.097865 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.541 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -579.051068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.172375 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.987798 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.409 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: 334 Temperature: 1.200000 Total energy: -550.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728885 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.116 local terms energy: -143.312371 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -41.499 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -521.214514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.214514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538972 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -145.125 Base-Backbone interact. energy: 0.030 local terms energy: -129.070177 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -519.053105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354028 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -148.644 Base-Backbone interact. energy: 0.282 local terms energy: -136.842562 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -489.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324742 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.596 local terms energy: -123.704960 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 6.514 (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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.692977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854206 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.002 local terms energy: -157.720701 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.497 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -609.769455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823206 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.002 local terms energy: -169.015262 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -585.175400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195692 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.003 local terms energy: -152.230949 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.842 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -590.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644490 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.001 local terms energy: -149.643337 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582079 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.009 local terms energy: -155.130424 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.796172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456767 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -148.245851 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -537.212008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659753 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.198 local terms energy: -142.295735 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -515.054101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.750637 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.233 local terms energy: -131.634310 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -39.873 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -526.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.545454 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -146.386 Base-Backbone interact. energy: -1.199 local terms energy: -131.255095 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -492.704228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700429 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.651 local terms energy: -119.669493 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -611.287154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594434 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.001 local terms energy: -168.761375 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.170301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424379 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.199 local terms energy: -160.645120 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -596.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664857 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.159 local terms energy: -166.238673 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -585.553142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021061 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.001 local terms energy: -158.234100 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183584 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.001 local terms energy: -156.489333 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -562.676607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517675 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.004 local terms energy: -138.841979 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.882 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -547.386690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174956 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -149.264 Base-Backbone interact. energy: 0.566 local terms energy: -149.460616 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -525.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.191901 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -153.162 Base-Backbone interact. energy: 0.091 local terms energy: -132.086119 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 3.931 (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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -499.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225422 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.484 local terms energy: -125.063595 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -41.100 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -493.142992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315889 (E_RNA) where: Base-Base interactions energy: -368.356 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.793 local terms energy: -127.166604 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -603.607303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057010 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.000 local terms energy: -171.792503 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.450 (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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -603.524410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833913 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.000 local terms energy: -160.897123 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983527 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.000 local terms energy: -167.625730 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.770 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -574.720900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880333 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -153.655906 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.440477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715710 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.166 local terms energy: -158.554278 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -569.336330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846343 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.009 local terms energy: -153.200018 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -547.391310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174970 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.042 local terms energy: -152.063246 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.963 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -521.897116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398573 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -141.939 Base-Backbone interact. energy: -1.230 local terms energy: -131.588916 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.197 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -514.481873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.271145 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -144.747 Base-Backbone interact. energy: 5.744 local terms energy: -131.629330 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -478.234957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.234957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.732289 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -113.744 Base-Backbone interact. energy: 0.521 local terms energy: -144.380816 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368033 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.082 local terms energy: -166.518544 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.187 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: 338 Temperature: 0.950000 Total energy: -605.525592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701552 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.000 local terms energy: -163.172585 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.222 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -599.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722116 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.133 local terms energy: -161.126686 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -51.943 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665403 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.289 local terms energy: -151.082903 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.073466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259933 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.576 local terms energy: -151.858918 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -574.526390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745521 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.043 local terms energy: -158.883722 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -531.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.818527 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -147.135 Base-Backbone interact. energy: 3.613 local terms energy: -136.990319 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -41.544 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -506.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.877726 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.640 local terms energy: -140.002509 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -504.466315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.843654 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.266 local terms energy: -131.519390 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.880 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -477.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594223 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.481 local terms energy: -121.613233 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -38.114 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.757242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968194 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.000 local terms energy: -160.267975 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -592.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114885 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.002 local terms energy: -159.048476 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.240 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.802404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044915 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.041 local terms energy: -151.827247 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -582.416072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610064 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.003 local terms energy: -148.272498 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.109 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768260 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.290 local terms energy: -157.487820 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.144593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573269 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.281 local terms energy: -161.629021 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.062 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: 339 Temperature: 1.200000 Total energy: -530.856569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078311 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.940 local terms energy: -143.111911 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -518.791349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824298 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.265 local terms energy: -140.295698 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 6.033 (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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -505.205478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397252 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -146.422 Base-Backbone interact. energy: 0.438 local terms energy: -127.649766 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -487.077110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198910 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.354 local terms energy: -116.806803 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.312288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.312288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.767639 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -166.229830 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -604.211269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341895 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -163.931420 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -48.173 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -592.229020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530450 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.554962 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.902775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075325 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.004 local terms energy: -162.250900 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -570.433779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879321 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.257 local terms energy: -134.875739 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.185 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -589.986486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226239 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.005 local terms energy: -160.722635 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -520.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332126 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -133.131 Base-Backbone interact. energy: 0.346 local terms energy: -137.716728 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.301 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -528.429826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.429826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.483086 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.518 local terms energy: -139.732230 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -40.142 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -499.343909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.788264 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -132.438 Base-Backbone interact. energy: -1.278 local terms energy: -137.107394 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.444 (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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -488.275743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.275743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950342 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -143.430 Base-Backbone interact. energy: 2.048 local terms energy: -116.329132 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -36.663 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -607.800213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.800213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937916 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.369 local terms energy: -164.212115 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380124 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.003 local terms energy: -158.227125 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -591.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459126 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -147.965536 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.092 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -587.650476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846552 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.217 local terms energy: -156.657371 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -587.281182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465857 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.082 local terms energy: -157.169145 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.895 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -568.087453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406999 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.123 local terms energy: -150.370274 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -510.840688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410438 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.564 local terms energy: -129.164471 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -37.363 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -509.913909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.913909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635950 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -138.928 Base-Backbone interact. energy: 1.789 local terms energy: -135.702085 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -519.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030465 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -146.092 Base-Backbone interact. energy: 2.410 local terms energy: -130.928252 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.251 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -485.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.261306 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -141.826 Base-Backbone interact. energy: 2.100 local terms energy: -120.130779 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.853419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097545 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.002 local terms energy: -167.035636 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.988 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: 342 Temperature: 0.950000 Total energy: -600.542526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.946789 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.006 local terms energy: -151.836614 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.264 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.520432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.520432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334937 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.562 local terms energy: -151.087026 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.499 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895802 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.576 local terms energy: -158.452304 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.365741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630403 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.002 local terms energy: -165.844128 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.660 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -575.148042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.148042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337846 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.013 local terms energy: -154.690391 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -533.263999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869687 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.576 local terms energy: -132.510632 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739308 (E_RNA) where: Base-Base interactions energy: -375.017 where: short stacking energy: -139.182 Base-Backbone interact. energy: 0.081 local terms energy: -128.803304 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.916 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -513.048780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.048780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048659 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.370 local terms energy: -133.270022 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -503.696526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.696526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.171521 (E_RNA) where: Base-Base interactions energy: -381.918 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.254 local terms energy: -123.507213 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -39.647 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.089059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291897 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.320 local terms energy: -165.252539 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.209630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342082 (E_RNA) where: Base-Base interactions energy: -446.716 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.003 local terms energy: -152.622891 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.559 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: 343 Temperature: 1.000000 Total energy: -592.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560613 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.000 local terms energy: -162.158715 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861241 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.006 local terms energy: -145.553910 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -573.385908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740419 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.006 local terms energy: -150.390502 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -548.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996170 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -146.863 Base-Backbone interact. energy: 7.246 local terms energy: -141.795727 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.752414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372425 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.011 local terms energy: -153.218867 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -518.297984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.297984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496931 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -145.086 Base-Backbone interact. energy: 1.390 local terms energy: -132.847872 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 2.199 (S_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: 343 Temperature: 1.300000 Total energy: -495.919224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248807 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -142.670 Base-Backbone interact. energy: 2.672 local terms energy: -111.394126 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -499.233407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613501 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -132.945 Base-Backbone interact. energy: 1.004 local terms energy: -130.644976 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398786 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.000 local terms energy: -165.644117 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.893466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256310 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.332 local terms energy: -164.198936 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.340235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601385 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.001 local terms energy: -155.180978 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -573.470781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585231 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.486 local terms energy: -148.184398 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.779 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -575.781514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772969 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.003 local terms energy: -150.387061 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -546.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482544 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -145.456 Base-Backbone interact. energy: -1.152 local terms energy: -146.070738 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -567.219526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580068 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -149.166788 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -50.663 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -507.722384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510373 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -137.074 Base-Backbone interact. energy: 0.114 local terms energy: -131.517934 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.448 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -516.353334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599146 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.402 local terms energy: -128.026661 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -490.069365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.069365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302152 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -122.179 Base-Backbone interact. energy: -1.622 local terms energy: -117.747970 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -603.739965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963998 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.001 local terms energy: -163.825532 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596238 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.000 local terms energy: -155.978337 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.396 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.700494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899688 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.003 local terms energy: -145.496087 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -52.125 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -602.110831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973974 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -166.435385 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -49.853 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -572.630865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.630865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527583 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -140.124084 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.430 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -575.855383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196495 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.075 local terms energy: -154.255499 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -521.485433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668651 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -134.598 Base-Backbone interact. energy: -1.096 local terms energy: -134.413504 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -499.401931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788437 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.552 local terms energy: -138.969660 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -522.567106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778549 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.423 local terms energy: -141.962202 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -484.265087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.265087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.224821 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.298 local terms energy: -116.341094 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -618.910590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.910590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066449 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.001 local terms energy: -172.200645 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.595 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -586.818258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907171 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.215 local terms energy: -151.301547 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.800609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203471 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.041 local terms energy: -154.912703 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -590.231304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604666 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.013 local terms energy: -153.434102 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.660 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: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -565.186238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657273 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.023 local terms energy: -154.761026 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.794 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.432705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821322 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.000 local terms energy: -146.860300 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -510.963896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.858698 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.691 local terms energy: -132.793190 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.819 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -539.546491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.971222 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -146.931 Base-Backbone interact. energy: 1.265 local terms energy: -144.335879 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -508.780476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.780476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.160531 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -143.905 Base-Backbone interact. energy: 6.241 local terms energy: -132.797336 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -464.812915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994518 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.917 local terms energy: -125.039916 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -36.137 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.522094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793336 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.005 local terms energy: -168.736017 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.949 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.151338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407249 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.001 local terms energy: -163.126592 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.252 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: 347 Temperature: 1.000000 Total energy: -576.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060965 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.281 local terms energy: -146.649961 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -587.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834804 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.408 local terms energy: -160.695052 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.485931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158890 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.002 local terms energy: -153.341038 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.827 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -577.139929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687200 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.122 local terms energy: -146.054080 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.337 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -518.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085938 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.748 local terms energy: -130.798246 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 2.634 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -533.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375370 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -148.009 Base-Backbone interact. energy: 3.267 local terms energy: -141.967789 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -523.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.764092 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.808 local terms energy: -128.015501 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -39.071 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -484.032051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.032051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.456991 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -137.482 Base-Backbone interact. energy: 1.200 local terms energy: -112.467154 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.485730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734148 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -169.506480 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289887 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.967666 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.355473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902380 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.177 local terms energy: -149.215062 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -582.624365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863799 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.161 local terms energy: -157.896753 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.050 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565180 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.004 local terms energy: -158.135775 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693257 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.040 local terms energy: -150.245935 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -531.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110197 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -145.629 Base-Backbone interact. energy: 1.562 local terms energy: -132.442036 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -513.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.681327 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.194 local terms energy: -129.198598 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -36.407 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -519.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074064 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -140.229 Base-Backbone interact. energy: -1.259 local terms energy: -131.098890 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -484.035275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.657839 (E_RNA) where: Base-Base interactions energy: -368.102 where: short stacking energy: -134.621 Base-Backbone interact. energy: 0.207 local terms energy: -117.762112 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.981008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157523 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.004 local terms energy: -164.433066 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -53.353 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -592.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863391 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.007 local terms energy: -161.754124 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -592.139200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355870 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -164.990 Base-Backbone interact. energy: 0.345 local terms energy: -164.222465 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -590.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733562 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.879275 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.432 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: 349 Temperature: 1.100000 Total energy: -564.012552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209801 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.002 local terms energy: -149.959854 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -557.954660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419390 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.059 local terms energy: -152.675507 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.675 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -536.341263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601284 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -146.092 Base-Backbone interact. energy: 2.166 local terms energy: -131.660289 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -535.826924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718111 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -150.495 Base-Backbone interact. energy: -1.180 local terms energy: -142.222866 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -517.243865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903049 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -137.888 Base-Backbone interact. energy: 2.769 local terms energy: -132.080703 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -498.211066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.211066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460868 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -137.689 Base-Backbone interact. energy: 1.573 local terms energy: -123.679345 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.645580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951896 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -170.390 Base-Backbone interact. energy: 0.296 local terms energy: -165.781815 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.280964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545154 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.001 local terms energy: -167.998678 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -602.151719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281166 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.001 local terms energy: -163.367759 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.585078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737086 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.165 local terms energy: -144.461613 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.813 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: 350 Temperature: 1.100000 Total energy: -573.494444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340130 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.123 local terms energy: -162.218928 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -565.852199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266670 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.008 local terms energy: -155.292256 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -542.502130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702014 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.498 local terms energy: -140.139592 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -42.502 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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -545.880066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324358 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -149.442 Base-Backbone interact. energy: 5.793 local terms energy: -146.470956 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -42.086 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -514.344846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773016 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -137.219 Base-Backbone interact. energy: -1.407 local terms energy: -136.166754 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -498.783105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.783105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765227 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -132.782 Base-Backbone interact. energy: 4.211 local terms energy: -127.157475 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -615.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.294381 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.041 local terms energy: -173.824123 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.310 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: 351 Temperature: 0.950000 Total energy: -599.829092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955002 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.964546 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.685 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: 351 Temperature: 1.000000 Total energy: -588.487387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754462 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.536 local terms energy: -151.213429 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -578.414451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592729 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.055 local terms energy: -152.619573 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -570.806866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849783 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.003 local terms energy: -152.098229 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -548.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.098827 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -147.939 Base-Backbone interact. energy: 1.231 local terms energy: -150.470181 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.712 (S_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: 351 Temperature: 1.200000 Total energy: -558.558197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899068 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.040 local terms energy: -150.921828 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -47.755 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058758 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.151 local terms energy: -131.249578 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -37.676 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -501.333240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.854857 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -149.427 Base-Backbone interact. energy: 1.154 local terms energy: -117.186668 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 4.522 (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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -490.909804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197891 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.198 local terms energy: -117.462510 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.135 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: 352 Temperature: 0.900000 Total energy: -604.459240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683819 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.002 local terms energy: -163.954600 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549129 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.000 local terms energy: -168.041438 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.601846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796073 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.004 local terms energy: -153.591938 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -575.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111393 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.013 local terms energy: -158.345085 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -573.153927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484006 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.000 local terms energy: -148.987705 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -47.881 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -542.462097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818462 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -152.083 Base-Backbone interact. energy: 0.075 local terms energy: -141.008284 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -42.803 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: 352 Temperature: 1.200000 Total energy: -563.355999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837103 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.007 local terms energy: -148.895952 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -522.165414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.883961 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -148.439 Base-Backbone interact. energy: 1.576 local terms energy: -127.664720 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -40.098 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -508.964483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253532 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -141.420 Base-Backbone interact. energy: -1.489 local terms energy: -133.638531 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 5.289 (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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -464.040293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.040293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.670569 (E_RNA) where: Base-Base interactions energy: -349.033 where: short stacking energy: -123.884 Base-Backbone interact. energy: 0.613 local terms energy: -116.250798 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -31.914 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -601.886788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311087 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.242 local terms energy: -163.873269 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.148 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -600.993191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405366 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.489763 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -587.579010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122780 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.128 local terms energy: -159.925079 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -581.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536892 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.011 local terms energy: -155.865122 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -577.426442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953290 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.001 local terms energy: -154.706990 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -540.940947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249561 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.340 local terms energy: -143.389799 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -557.107959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104986 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.718 local terms energy: -149.209800 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -494.352517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203151 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.581 local terms energy: -126.360447 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -513.532082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.532082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728789 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.487 local terms energy: -124.756273 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -38.735 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -481.647612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.647612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873974 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -132.683 Base-Backbone interact. energy: 1.876 local terms energy: -125.254343 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -36.438 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.823975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.823975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897505 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -163.060582 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -596.548892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624256 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.282 local terms energy: -157.603407 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.086 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -587.317084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799502 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.723 local terms energy: -156.471932 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.194577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488030 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.003 local terms energy: -153.991933 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -573.442384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603725 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.412 local terms energy: -149.515423 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -543.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297654 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -146.034 Base-Backbone interact. energy: -1.867 local terms energy: -143.510217 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -41.806 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: 354 Temperature: 1.200000 Total energy: -552.580398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809121 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.011 local terms energy: -144.434957 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -499.910761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.111693 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -137.271 Base-Backbone interact. energy: 0.657 local terms energy: -131.891722 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -503.390770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590202 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -134.469 Base-Backbone interact. energy: 2.800 local terms energy: -138.077738 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 2.199 (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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -480.421919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.959783 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.221 local terms energy: -132.693310 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -36.296 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.728545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036318 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.030 local terms energy: -171.755457 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.006068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310531 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.336 local terms energy: -152.498724 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.662381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816879 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -162.156 Base-Backbone interact. energy: 0.109 local terms energy: -156.202482 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.519789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851183 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.158 local terms energy: -154.333766 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.669347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050262 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -158.623514 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.913 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -555.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350963 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.011 local terms energy: -141.151082 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -541.134999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617797 (E_RNA) where: Base-Base interactions energy: -390.451 where: short stacking energy: -143.547 Base-Backbone interact. energy: 0.009 local terms energy: -151.175279 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -513.841376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.368629 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -135.172 Base-Backbone interact. energy: 0.688 local terms energy: -135.284576 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.322 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -512.273837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.273837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855711 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -145.597 Base-Backbone interact. energy: 5.781 local terms energy: -125.417667 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -499.962997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.962997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413168 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -134.477 Base-Backbone interact. energy: 2.590 local terms energy: -125.809082 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350525 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.012 local terms energy: -165.336306 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -600.229030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578121 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.187 local terms energy: -168.968103 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.349213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706401 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -163.053852 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -583.533959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805357 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.007 local terms energy: -154.630502 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -587.420991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888993 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.588 local terms energy: -159.154007 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.363094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411165 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.007 local terms energy: -156.585017 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -533.688548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875838 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.010 local terms energy: -133.385461 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -40.188 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -512.836467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.166787 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.001 local terms energy: -136.992938 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -493.761286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.443680 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -137.208 Base-Backbone interact. energy: 5.597 local terms energy: -120.731593 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -508.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359995 (E_RNA) where: Base-Base interactions energy: -384.183 where: short stacking energy: -141.453 Base-Backbone interact. energy: 1.513 local terms energy: -126.689243 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898315 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.075 local terms energy: -163.940755 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.797 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: 357 Temperature: 0.950000 Total energy: -597.323626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.470185 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.003 local terms energy: -157.905144 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.325914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436699 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.042 local terms energy: -146.976613 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -49.800 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.542269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641568 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.923 local terms energy: -154.362579 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.903516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093543 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -161.617 Base-Backbone interact. energy: 0.379 local terms energy: -157.070582 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -563.151432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588214 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.155 local terms energy: -156.382754 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -530.790423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667229 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -151.577 Base-Backbone interact. energy: 1.621 local terms energy: -137.495834 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.373583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386302 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.791 local terms energy: -128.439136 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -484.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170982 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -144.493 Base-Backbone interact. energy: -1.191 local terms energy: -112.339814 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -40.640 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -488.871519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182454 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.126 local terms energy: -113.263815 where: bonds (distance) C4'-P energy: -3.346 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.962 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -613.179052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.179052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706490 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -177.604 Base-Backbone interact. energy: -0.001 local terms energy: -164.812921 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.293 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -597.006810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275510 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.017 local terms energy: -158.735582 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -587.819848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262321 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.000 local terms energy: -149.533337 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.765 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.806542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935604 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.000 local terms energy: -153.043152 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -584.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810438 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.156 local terms energy: -158.287579 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.197158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.197158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950109 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.006 local terms energy: -157.024193 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -528.810436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614043 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -154.286 Base-Backbone interact. energy: 1.388 local terms energy: -128.114887 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -509.645789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.645789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994107 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.093 local terms energy: -130.267620 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -522.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.234401 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -145.432 Base-Backbone interact. energy: 1.275 local terms energy: -132.521045 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -505.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.564587 (E_RNA) where: Base-Base interactions energy: -389.443 where: short stacking energy: -144.668 Base-Backbone interact. energy: -1.191 local terms energy: -115.930739 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819278 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.291 local terms energy: -161.407708 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -600.378718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683268 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.000 local terms energy: -163.475036 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -590.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320732 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.001 local terms energy: -155.404792 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.100240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432449 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.242 local terms energy: -163.035260 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.332 (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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412517 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.002 local terms energy: -137.858413 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.800 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -585.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070927 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.381545 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.728092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045908 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.555 local terms energy: -132.277265 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -41.568 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -530.567370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332241 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -142.776 Base-Backbone interact. energy: 0.729 local terms energy: -133.227748 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -41.791 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -517.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073715 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -147.441 Base-Backbone interact. energy: 1.715 local terms energy: -128.906705 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.427 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -492.491420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.491420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537478 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -142.085 Base-Backbone interact. energy: 1.708 local terms energy: -120.023397 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -601.674358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763691 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.171 local terms energy: -168.724703 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.170 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.752713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043698 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.650769 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.179 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.371854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757675 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.039 local terms energy: -157.178685 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.856735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127018 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.022 local terms energy: -158.884206 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.903 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -573.346430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888680 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.005 local terms energy: -152.277143 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.359 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -557.529763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194520 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.246 local terms energy: -140.689451 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -48.132 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -541.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034672 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -148.490 Base-Backbone interact. energy: 0.574 local terms energy: -138.434857 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -508.051807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526252 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -147.855 Base-Backbone interact. energy: 6.150 local terms energy: -132.688900 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -523.130167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481998 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.662 local terms energy: -128.112765 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -40.585 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -503.162479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.162479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607642 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.264 local terms energy: -136.243768 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -601.444604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.724365 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.002 local terms energy: -154.801139 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -52.074 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709726 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.970990 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.984685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378139 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.052 local terms energy: -162.993909 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.698666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963724 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.006 local terms energy: -150.442628 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.265 (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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -585.274263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796951 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.000 local terms energy: -160.416927 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.174 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -537.661893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299215 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -153.572 Base-Backbone interact. energy: 1.160 local terms energy: -126.452089 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -538.128359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328004 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.026 local terms energy: -128.199970 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -44.398 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -541.592931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272712 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -146.713 Base-Backbone interact. energy: 1.592 local terms energy: -139.157785 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -510.928162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.240721 (E_RNA) where: Base-Base interactions energy: -385.255 where: short stacking energy: -138.273 Base-Backbone interact. energy: 0.552 local terms energy: -128.537398 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -498.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182110 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -139.412 Base-Backbone interact. energy: 5.266 local terms energy: -135.117786 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.758 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -613.573217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.846852 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.002 local terms energy: -167.771508 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.062 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -605.496321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770655 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.827087 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.595 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.909321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263006 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.149 local terms energy: -153.852876 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.157808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270067 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.041 local terms energy: -158.677001 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -581.887434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059006 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.005 local terms energy: -156.617551 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -539.766320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503276 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.054 local terms energy: -134.389820 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -522.796183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.470531 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -148.192 Base-Backbone interact. energy: -1.473 local terms energy: -124.469969 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -543.404201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.857505 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.002 local terms energy: -128.957158 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -524.709077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150265 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -145.781 Base-Backbone interact. energy: 0.530 local terms energy: -136.611415 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -475.403779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.605992 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.743 local terms energy: -112.449296 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -34.830 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573741 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.000 local terms energy: -168.048724 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.110 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.280320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598134 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.144 local terms energy: -162.021985 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.903 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.088261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250589 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.024 local terms energy: -157.507847 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -577.829617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419322 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -154.767767 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.247283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513465 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.003 local terms energy: -154.664817 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -540.464134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779919 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -152.760 Base-Backbone interact. energy: 0.256 local terms energy: -132.210458 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -539.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870410 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.491 local terms energy: -150.329202 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -40.736 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -514.828693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.408443 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -147.563 Base-Backbone interact. energy: 0.224 local terms energy: -120.574311 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -554.692175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837373 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.280 local terms energy: -140.795007 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -490.357392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022221 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.102 local terms energy: -128.148342 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -604.335016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817370 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.006 local terms energy: -166.679792 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317110 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.125 local terms energy: -167.052049 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.413 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -582.307074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362502 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -159.283 Base-Backbone interact. energy: 0.164 local terms energy: -152.833450 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625319 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.010 local terms energy: -154.289844 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -584.953625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995439 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.044 local terms energy: -162.433821 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -532.431296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527117 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -133.046 Base-Backbone interact. energy: -1.053 local terms energy: -141.771319 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.770 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -533.699409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.699409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961918 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.501 local terms energy: -145.728262 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -522.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938447 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.461 local terms energy: -127.403335 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -544.976495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563831 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.006 local terms energy: -140.769287 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.189 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: 364 Temperature: 1.350000 Total energy: -473.284759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.080978 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -134.657 Base-Backbone interact. energy: -1.731 local terms energy: -101.515186 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -598.564095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864144 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.005 local terms energy: -161.256776 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -602.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036311 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.002 local terms energy: -160.884000 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -602.954261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326719 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.000 local terms energy: -163.950240 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.613243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189214 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -162.838 Base-Backbone interact. energy: 0.645 local terms energy: -151.209738 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -49.966 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.078319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597195 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.149 local terms energy: -159.268061 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -531.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026449 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -146.679 Base-Backbone interact. energy: 1.222 local terms energy: -131.634976 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -514.453738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.453738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.941282 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.268 local terms energy: -132.740367 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.949 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -555.830195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142470 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.000 local terms energy: -146.880068 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -527.834832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123336 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.360 local terms energy: -138.803313 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -37.929 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -514.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298813 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -133.943 Base-Backbone interact. energy: 1.086 local terms energy: -130.979816 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -38.996 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.084678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180888 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -169.043 Base-Backbone interact. energy: 0.078 local terms energy: -164.810742 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432173 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.017 local terms energy: -166.027209 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.344030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501347 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.230032 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -583.472118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894392 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.130 local terms energy: -145.533542 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.068 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -586.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968602 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.000 local terms energy: -151.898627 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.059 (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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -539.217975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270510 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -149.629 Base-Backbone interact. energy: 0.144 local terms energy: -135.377971 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 2.053 (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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -560.063164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308817 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.123 local terms energy: -147.642080 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.188 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -537.405458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327976 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -145.583 Base-Backbone interact. energy: 4.769 local terms energy: -139.424307 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.711 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -506.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.289599 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.534 local terms energy: -132.419757 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -497.640681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.640681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600492 (E_RNA) where: Base-Base interactions energy: -376.923 where: short stacking energy: -131.752 Base-Backbone interact. energy: 2.134 local terms energy: -123.811002 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -609.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994553 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.158 local terms energy: -171.198319 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.985979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215224 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.002 local terms energy: -164.013002 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -593.037770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241296 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.123 local terms energy: -161.037751 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.209926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550215 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.043 local terms energy: -157.369700 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.791 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: 367 Temperature: 1.100000 Total energy: -587.351386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683054 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.002 local terms energy: -167.645494 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -564.848187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122086 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.728 local terms energy: -146.747113 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -520.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223152 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.524 local terms energy: -132.825874 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -535.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339413 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.340 local terms energy: -138.591648 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -503.405649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.405649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294681 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -133.649 Base-Backbone interact. energy: -2.177 local terms energy: -128.726621 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -498.241591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541369 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.302 local terms energy: -120.360684 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.391445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462237 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.009 local terms energy: -166.083406 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.571 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.378824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469898 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.004 local terms energy: -156.946982 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.671938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671938 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -154.834110 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.980381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052513 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.496173 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.431 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.450305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561912 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.004 local terms energy: -156.543945 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.345 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -569.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686422 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -151.491653 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -533.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.813757 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -142.038 Base-Backbone interact. energy: 1.241 local terms energy: -137.286798 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.391 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -513.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888675 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.678 local terms energy: -121.288099 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -505.468910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.327903 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -146.438 Base-Backbone interact. energy: 1.498 local terms energy: -120.623839 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -509.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340824 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -145.299 Base-Backbone interact. energy: 2.360 local terms energy: -123.302802 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -41.180 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.739722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948057 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.577 local terms energy: -165.459210 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -52.670 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931722 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.001 local terms energy: -165.222206 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.739997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894338 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.168 local terms energy: -159.472782 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -50.516 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -577.325456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543633 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.022 local terms energy: -158.325396 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.858457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192517 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.575 local terms energy: -162.936553 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.596349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221394 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.157 local terms energy: -145.173332 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -525.182773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321389 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.882 local terms energy: -132.615619 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -501.166587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.814238 (E_RNA) where: Base-Base interactions energy: -383.191 where: short stacking energy: -137.593 Base-Backbone interact. energy: 2.533 local terms energy: -121.156615 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -515.734280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.734280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.614921 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.925 local terms energy: -148.309543 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -500.061745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663363 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -146.143 Base-Backbone interact. energy: 1.767 local terms energy: -116.828745 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.325715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566824 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.000 local terms energy: -165.280561 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -597.597531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797982 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.240 local terms energy: -157.519940 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.236 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -598.766366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065664 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -161.171001 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -51.690 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -581.121678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406369 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.185450 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.445518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730975 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.008 local terms energy: -145.369012 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -571.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515842 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.001 local terms energy: -149.670376 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -526.148962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.148962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.929699 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.736 local terms energy: -133.720143 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -37.915 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -511.055688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.055688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958409 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -141.542 Base-Backbone interact. energy: 0.711 local terms energy: -136.859322 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -510.261803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.261803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347897 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.721 local terms energy: -118.572316 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -37.562 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -508.605564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.605564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616748 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -141.147 Base-Backbone interact. energy: 3.000 local terms energy: -117.693989 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -40.369 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.820641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.820641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078214 (E_RNA) where: Base-Base interactions energy: -445.958 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.002 local terms energy: -162.118436 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -601.095073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320143 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.001 local terms energy: -161.860962 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -603.638996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034920 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.001 local terms energy: -159.940844 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.050971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647434 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.339 local terms energy: -143.721916 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -564.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753662 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.004 local terms energy: -143.275520 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -538.120194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586286 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -146.923 Base-Backbone interact. energy: 0.806 local terms energy: -144.638264 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -566.564894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829805 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.000 local terms energy: -160.364918 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -525.926511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515360 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.132 local terms energy: -126.164761 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -488.488027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.488027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458376 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -132.396 Base-Backbone interact. energy: 1.304 local terms energy: -121.008836 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -498.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.498371 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.177 local terms energy: -123.616504 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -601.515862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819090 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.267 local terms energy: -164.053739 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.144765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242023 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -167.322063 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -49.491 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -598.054993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332259 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.573 local terms energy: -164.060370 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.897824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000339 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.322 local terms energy: -152.534188 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.421194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758465 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.006 local terms energy: -154.504389 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.702 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -545.795609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497219 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -151.860 Base-Backbone interact. energy: 1.040 local terms energy: -145.216882 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.415 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -574.453446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549701 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.002 local terms energy: -153.932091 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -524.912709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311833 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.907 local terms energy: -132.955052 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -40.970 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -520.190765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534556 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -147.329 Base-Backbone interact. energy: -2.918 local terms energy: -137.930298 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -482.687687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.687687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777293 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -129.691 Base-Backbone interact. energy: 0.356 local terms energy: -121.979373 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.235755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304007 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.453 local terms energy: -168.089320 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -608.295363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764722 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.001 local terms energy: -162.709475 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -52.317 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -589.825660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105592 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.010 local terms energy: -162.621085 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.366 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -573.529424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761896 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -154.844 Base-Backbone interact. energy: -1.074 local terms energy: -153.824156 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -582.821995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991656 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.003 local terms energy: -155.101950 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.434213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894562 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.007 local terms energy: -147.569790 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.459 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -530.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533835 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -149.820 Base-Backbone interact. energy: 0.125 local terms energy: -142.393208 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.873 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -510.522924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.289226 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -141.644 Base-Backbone interact. energy: -1.401 local terms energy: -131.512721 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -504.572684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.572684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.311134 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.455 local terms energy: -112.299645 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -462.606535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002269 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -127.063 Base-Backbone interact. energy: 1.789 local terms energy: -125.556022 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.600406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863215 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.002 local terms energy: -168.644780 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.118 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.195522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769507 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.000 local terms energy: -163.610277 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.658201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916719 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.005 local terms energy: -153.034504 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -576.290959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962406 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.009 local terms energy: -153.823640 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.702261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131405 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.001 local terms energy: -149.630831 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.483 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -568.832208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052568 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.002 local terms energy: -146.592191 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -534.026334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495784 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -146.437 Base-Backbone interact. energy: -1.216 local terms energy: -129.571793 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -528.828222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.268298 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.775 local terms energy: -134.264796 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -465.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344350 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.355 local terms energy: -113.546721 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 4.255 (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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -499.884783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102163 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -141.247 Base-Backbone interact. energy: -1.140 local terms energy: -128.848603 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.650519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.817987 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.001 local terms energy: -169.275363 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.259 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.867565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245186 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.041 local terms energy: -162.548922 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -590.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364279 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.003 local terms energy: -152.869912 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -582.232390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973812 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.293 local terms energy: -162.392020 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.501 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -573.322559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523511 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.015 local terms energy: -147.691447 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -537.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755923 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -146.818 Base-Backbone interact. energy: 2.150 local terms energy: -138.789295 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.179857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565936 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.004 local terms energy: -148.516441 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -541.642972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113145 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -148.407 Base-Backbone interact. energy: 1.439 local terms energy: -134.447552 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -468.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349861 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -134.098 Base-Backbone interact. energy: 1.638 local terms energy: -113.821521 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -494.739489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847420 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.219 local terms energy: -138.305443 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.355 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452169 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.004 local terms energy: -170.439359 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.194 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -605.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485202 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.002 local terms energy: -167.977294 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -595.715176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030805 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -166.161 Base-Backbone interact. energy: 1.366 local terms energy: -160.770180 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.833 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167610 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.375979 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -543.992040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725999 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -147.008 Base-Backbone interact. energy: 4.392 local terms energy: -143.070364 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.603 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -575.480731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635935 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.000 local terms energy: -160.835523 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.561 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -564.257355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.257355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526516 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.584 local terms energy: -152.671911 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -527.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872932 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -141.966 Base-Backbone interact. energy: 1.404 local terms energy: -140.777064 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -505.598412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.719375 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -138.247 Base-Backbone interact. energy: -1.612 local terms energy: -122.355515 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -444.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071432 (E_RNA) where: Base-Base interactions energy: -343.711 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.318 local terms energy: -103.733137 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -611.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865141 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.000 local terms energy: -168.019988 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -598.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365526 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.282 local terms energy: -163.252425 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.746 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612349 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.064 local terms energy: -163.368798 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.047 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787680 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.005 local terms energy: -161.565622 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833901 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -147.247 Base-Backbone interact. energy: 2.163 local terms energy: -145.403671 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -579.841633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086346 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.000 local terms energy: -153.502196 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.723 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: 377 Temperature: 1.200000 Total energy: -567.160208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688531 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.005 local terms energy: -155.293277 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -515.258015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.258015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870921 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -144.986 Base-Backbone interact. energy: 0.806 local terms energy: -131.290182 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 5.613 (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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -524.981209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786704 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -152.787 Base-Backbone interact. energy: 3.248 local terms energy: -128.583096 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.550 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -430.458450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.458450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.242821 (E_RNA) where: Base-Base interactions energy: -318.537 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.985 local terms energy: -121.117323 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -605.029978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332259 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.236908 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.615 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: 378 Temperature: 0.950000 Total energy: -593.583066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899545 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.000 local terms energy: -161.887140 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068115 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.062212 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -574.846244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248261 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.074 local terms energy: -149.341318 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.420032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897158 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.005 local terms energy: -151.214381 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -534.081742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.081742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024952 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.136 local terms energy: -139.742076 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -555.263087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434823 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.003 local terms energy: -134.474769 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -522.627813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223640 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.621 local terms energy: -130.553707 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.574 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -506.767835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562650 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -138.380 Base-Backbone interact. energy: -1.234 local terms energy: -122.387965 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.961 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -442.430008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.152007 (E_RNA) where: Base-Base interactions energy: -338.674 where: short stacking energy: -126.125 Base-Backbone interact. energy: 1.072 local terms energy: -113.819503 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -604.200038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226541 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.005 local terms energy: -167.700704 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.094 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.411871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680408 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.984815 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -593.521539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916739 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.004 local terms energy: -156.365991 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.511 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -587.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545487 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.002 local terms energy: -155.528888 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -576.685316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239610 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.001 local terms energy: -158.856886 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -524.821863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274053 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -146.153 Base-Backbone interact. energy: -2.980 local terms energy: -138.675606 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 2.452 (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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -560.026506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525287 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.045 local terms energy: -149.749670 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.176 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -533.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803745 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -149.917 Base-Backbone interact. energy: 0.941 local terms energy: -142.752228 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -495.918918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.918918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359176 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -134.915 Base-Backbone interact. energy: 2.968 local terms energy: -125.117794 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -450.439458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.979929 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.535 local terms energy: -110.467632 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -617.706579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.706579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.753255 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.085 local terms energy: -174.682500 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.685 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.118945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316065 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.002 local terms energy: -155.147297 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.742 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.775682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043441 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.001 local terms energy: -153.771820 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -578.398737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879461 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.018 local terms energy: -152.033297 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646221 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -148.061131 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -537.350283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642928 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -148.377 Base-Backbone interact. energy: -1.544 local terms energy: -134.472895 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -531.155102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740565 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -143.343 Base-Backbone interact. energy: -2.086 local terms energy: -141.991315 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199873 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.156 local terms energy: -150.335380 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -498.269582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.269582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055609 (E_RNA) where: Base-Base interactions energy: -371.170 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.816 local terms energy: -127.070252 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -446.281742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.583098 (E_RNA) where: Base-Base interactions energy: -326.953 where: short stacking energy: -125.055 Base-Backbone interact. energy: 0.235 local terms energy: -122.864860 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.063138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.302434 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.041 local terms energy: -168.068510 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.555014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948195 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.000 local terms energy: -162.141251 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -44.903 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.729230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808549 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.000 local terms energy: -155.008666 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.287 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596811 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.289 local terms energy: -150.262998 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -580.865537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002629 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -147.411753 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.686848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.686848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264285 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -144.690 Base-Backbone interact. energy: 0.647 local terms energy: -132.178043 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.805 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -516.377286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092393 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -144.918 Base-Backbone interact. energy: 3.228 local terms energy: -126.161415 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -34.863 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -520.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202874 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -142.869 Base-Backbone interact. energy: 2.073 local terms energy: -134.583804 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -539.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810094 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.003 local terms energy: -134.991029 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -48.567 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -436.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.377527 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -119.620 Base-Backbone interact. energy: 1.540 local terms energy: -107.889231 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589417 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.239 local terms energy: -165.040877 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.576 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -603.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438681 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.326327 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625734 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.755683 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -578.532200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006405 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.004 local terms energy: -147.434440 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.372227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553380 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -163.075 Base-Backbone interact. energy: -1.067 local terms energy: -146.685737 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -527.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464743 (E_RNA) where: Base-Base interactions energy: -391.282 where: short stacking energy: -147.001 Base-Backbone interact. energy: 4.943 local terms energy: -142.125682 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.669 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -524.539572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.539572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336508 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.172 local terms energy: -133.286973 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -517.047972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938212 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.912 local terms energy: -129.642709 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.890 (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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -556.887678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511346 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.005 local terms energy: -145.958495 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -462.296301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691244 (E_RNA) where: Base-Base interactions energy: -337.046 where: short stacking energy: -134.480 Base-Backbone interact. energy: 1.154 local terms energy: -129.799553 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 3.395 (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: 383 Temperature: 0.900000 Total energy: -597.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183223 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.003 local terms energy: -157.673415 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.272 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -601.378875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551747 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.257784 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.215 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: 383 Temperature: 1.000000 Total energy: -590.993943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367545 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.046 local terms energy: -158.742549 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.373 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: 383 Temperature: 1.050000 Total energy: -580.445346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525068 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.008 local terms energy: -158.664111 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -575.217099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.540686 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.044 local terms energy: -144.364154 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.898962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070506 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.439 local terms energy: -142.447488 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.943 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -527.573469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838673 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.483 local terms energy: -142.854737 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -559.847446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311135 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.004 local terms energy: -153.317453 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -535.350976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980480 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.145 local terms energy: -132.038339 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -457.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.562938 (E_RNA) where: Base-Base interactions energy: -344.274 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.028 local terms energy: -119.261207 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -33.911 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.584805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744592 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.421504 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.360498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654489 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -166.413032 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.354 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.643188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892080 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.115128 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.723124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154475 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.289 local terms energy: -162.811420 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -574.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576996 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.004 local terms energy: -157.953794 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -529.336125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957222 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -145.526 Base-Backbone interact. energy: 0.657 local terms energy: -141.592529 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730535 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.002 local terms energy: -141.790145 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -519.566103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361196 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -148.410 Base-Backbone interact. energy: 3.645 local terms energy: -135.237401 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -41.535 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -526.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413061 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.153 local terms energy: -128.366913 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -485.702897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642024 (E_RNA) where: Base-Base interactions energy: -359.531 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.375 local terms energy: -132.534998 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.178659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.409620 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.000 local terms energy: -161.750707 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.024 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284071 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.414 local terms energy: -170.105792 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -597.941493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996470 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.951636 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -587.245439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486990 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.004 local terms energy: -160.359073 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.308212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526841 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.157 local terms energy: -149.622723 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.978 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -566.978528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123880 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.010 local terms energy: -145.039160 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -529.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.873083 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -143.383 Base-Backbone interact. energy: 0.120 local terms energy: -136.192907 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -516.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456366 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -143.840 Base-Backbone interact. energy: 0.940 local terms energy: -127.650100 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -529.289504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.289504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.538741 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -137.482 Base-Backbone interact. energy: -2.034 local terms energy: -144.132899 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.050 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -480.060533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.060533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341156 (E_RNA) where: Base-Base interactions energy: -354.718 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.103 local terms energy: -132.519973 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 7.281 (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: 386 Temperature: 0.900000 Total energy: -607.524267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162598 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.320 local terms energy: -157.171005 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.001575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224921 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.000 local terms energy: -159.056973 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -594.679350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050186 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.436 local terms energy: -164.459110 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -582.902198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024147 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.047 local terms energy: -154.916002 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -579.198049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.198049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738611 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -159.107956 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.109 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.802012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216166 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.167 local terms energy: -150.461141 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -533.811462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192693 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -147.206 Base-Backbone interact. energy: 1.597 local terms energy: -140.596910 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -524.200487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.563649 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -147.023 Base-Backbone interact. energy: 3.981 local terms energy: -130.068217 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -510.130966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136301 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -134.485 Base-Backbone interact. energy: -1.983 local terms energy: -122.924159 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -35.591 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -500.225858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.225858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.259898 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.212 local terms energy: -135.759229 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -596.021003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168257 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.000 local terms energy: -159.210661 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -46.838 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -609.332439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.332439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657588 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.001 local terms energy: -172.239085 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.262683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684474 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -162.230457 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.516243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749141 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.044 local terms energy: -158.861594 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.292 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -570.777471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971934 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.001 local terms energy: -156.962640 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.976 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -579.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054613 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.455 local terms energy: -154.091354 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -543.568501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872011 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.470 local terms energy: -146.729208 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.947 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -519.500578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.618184 (E_RNA) where: Base-Base interactions energy: -384.577 where: short stacking energy: -141.984 Base-Backbone interact. energy: 1.312 local terms energy: -137.353102 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -516.557226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221989 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -145.517 Base-Backbone interact. energy: -1.092 local terms energy: -126.213308 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -515.541608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.541608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063730 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -148.299 Base-Backbone interact. energy: -1.092 local terms energy: -120.305028 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -614.812193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.047098 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.001 local terms energy: -168.633410 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.253 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.486926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650209 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.588 local terms energy: -162.416675 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.875 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.953025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971373 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.002 local terms energy: -157.825948 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.970609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109424 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.053393 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263430 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.123 local terms energy: -152.039630 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.674 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -568.437642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819958 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.004 local terms energy: -141.875615 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -549.626793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715460 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -141.864 Base-Backbone interact. energy: 1.061 local terms energy: -154.161687 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -526.294804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049056 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -145.471 Base-Backbone interact. energy: 1.249 local terms energy: -130.000710 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.937 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -501.227658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589186 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.531 local terms energy: -112.656083 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -490.338162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.550456 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.427 local terms energy: -118.757058 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -611.382023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.382023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594989 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.001 local terms energy: -163.408784 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.317154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390406 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.006 local terms energy: -156.141658 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.355599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711998 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.003 local terms energy: -154.803346 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -581.802219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967149 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -147.839327 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.733144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017530 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.001 local terms energy: -147.291599 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.972 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.688754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305301 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.003 local terms energy: -152.279382 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -541.146622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.146622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591173 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -153.079 Base-Backbone interact. energy: 0.864 local terms energy: -137.294928 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -521.914749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.914749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.439966 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.372 local terms energy: -131.309540 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -497.530751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257691 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -135.246 Base-Backbone interact. energy: 4.815 local terms energy: -129.265909 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -501.801288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572490 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.746 local terms energy: -125.917419 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.771 (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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.774637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.052092 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.048 local terms energy: -167.561645 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.401264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593882 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.101096 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -592.300209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544080 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.001 local terms energy: -155.530116 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.404 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: 390 Temperature: 1.050000 Total energy: -582.936548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495570 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.000 local terms energy: -160.374050 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.556 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197140 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.283 local terms energy: -149.312996 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -576.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169776 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.833123 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -525.230552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966551 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -152.367 Base-Backbone interact. energy: 1.543 local terms energy: -135.357622 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -533.473354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031251 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -149.252 Base-Backbone interact. energy: 2.801 local terms energy: -137.873401 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -40.031 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -498.139470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.139470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989790 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -133.467 Base-Backbone interact. energy: 0.354 local terms energy: -131.107186 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -516.790336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.790336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.577959 (E_RNA) where: Base-Base interactions energy: -380.742 where: short stacking energy: -144.487 Base-Backbone interact. energy: 0.121 local terms energy: -136.956671 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -607.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325513 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.312 local terms energy: -165.026867 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.753 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.765888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109055 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.761095 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -598.953925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199886 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.004 local terms energy: -158.937947 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -577.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656168 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.501776 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.197 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: 391 Temperature: 1.100000 Total energy: -573.950563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113633 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.010 local terms energy: -153.057037 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -575.825506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870377 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.003 local terms energy: -153.479087 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -525.121693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668651 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -140.460 Base-Backbone interact. energy: 0.476 local terms energy: -135.142995 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -515.984721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.721222 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -145.352 Base-Backbone interact. energy: 1.832 local terms energy: -126.809114 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -515.978656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.978656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141747 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -139.333 Base-Backbone interact. energy: 0.333 local terms energy: -139.599921 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 5.163 (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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -500.812697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536072 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -133.239 Base-Backbone interact. energy: 3.462 local terms energy: -122.577847 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.583625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003362 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.010 local terms energy: -168.220258 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.378 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.706453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922402 (E_RNA) where: Base-Base interactions energy: -437.464 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.122 local terms energy: -165.336680 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508518 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -153.715688 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -586.071640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360766 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.575 local terms energy: -151.653943 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767036 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.710356 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.209 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -568.355435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.355435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756881 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.001 local terms energy: -151.042312 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -541.451144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240337 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -148.817 Base-Backbone interact. energy: -1.238 local terms energy: -148.085641 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -516.902449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527105 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -144.279 Base-Backbone interact. energy: -1.464 local terms energy: -121.213065 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -509.283295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705887 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -138.026 Base-Backbone interact. energy: -2.122 local terms energy: -131.033239 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -491.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.065958 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.007 local terms energy: -125.511142 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -605.249191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630729 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.041 local terms energy: -167.281489 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.911 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: 393 Temperature: 0.950000 Total energy: -602.007804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126034 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.000 local terms energy: -161.760918 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.944 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.354166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646105 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.581 local terms energy: -160.122014 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -594.410531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.529946 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.004 local terms energy: -170.987940 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.159 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -562.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669227 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.004 local terms energy: -149.075382 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -571.296940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441785 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.011 local terms energy: -145.129557 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -531.800144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541200 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -145.927 Base-Backbone interact. energy: 0.439 local terms energy: -124.039658 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -42.252 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -524.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.213061 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.824 local terms energy: -137.287234 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.410 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -499.276597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684748 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.339 local terms energy: -109.671482 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -497.404365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.404365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553801 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.846 local terms energy: -134.765092 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.149 (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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.213042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360296 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.001 local terms energy: -165.308749 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.493 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.014471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300705 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.002 local terms energy: -164.939244 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -589.392266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715937 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.000 local terms energy: -164.273922 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.776 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.238095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625688 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.486 local terms energy: -155.603993 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.967 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.476572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777156 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -151.308285 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -559.522815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.522815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990390 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.003 local terms energy: -139.747818 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -529.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934758 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.480 local terms energy: -145.456362 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -540.576024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148309 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -145.222 Base-Backbone interact. energy: 0.530 local terms energy: -143.199504 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -41.745 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -508.750467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577241 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.468 local terms energy: -130.261886 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -506.854346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.724516 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -139.652 Base-Backbone interact. energy: 4.524 local terms energy: -131.343229 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.677 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269747 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -170.066537 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -604.256596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556940 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -172.232618 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -588.065725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437778 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.003 local terms energy: -158.180722 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.242 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -584.303202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723197 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.003 local terms energy: -156.416025 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.707342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878359 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.527 local terms energy: -153.070531 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -542.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802321 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.291 local terms energy: -131.494906 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -39.253 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -546.478334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205667 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.002 local terms energy: -136.938004 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -512.392748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.571616 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -138.279 Base-Backbone interact. energy: 1.736 local terms energy: -138.664852 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.337 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -519.441670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997724 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -145.605 Base-Backbone interact. energy: 0.978 local terms energy: -130.030483 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -498.122932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.979308 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -143.128 Base-Backbone interact. energy: 1.529 local terms energy: -120.366813 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -37.609 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -614.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500183 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -168.796398 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -605.716261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141085 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.042 local terms energy: -164.444309 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.305 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.515194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608772 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -152.366616 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -46.796 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: 396 Temperature: 1.050000 Total energy: -583.407680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693772 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.008 local terms energy: -152.716366 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.241 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -537.745270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554260 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -140.150 Base-Backbone interact. energy: 0.599 local terms energy: -147.219265 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.482 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -576.477183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113273 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.000 local terms energy: -158.956709 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -537.512363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.512363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500487 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.930 local terms energy: -145.729877 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -524.315668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.315668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063170 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -147.279 Base-Backbone interact. energy: 1.323 local terms energy: -135.034559 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -507.827104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129906 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.592 local terms energy: -128.426832 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -483.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011069 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.378 local terms energy: -125.661790 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -614.218244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.218244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410054 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -174.994 Base-Backbone interact. energy: -0.044 local terms energy: -161.904723 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.043821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354748 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -150.065304 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -583.825869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196818 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.605 local terms energy: -156.624243 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.964286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139702 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.002 local terms energy: -161.651848 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -554.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203255 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.048 local terms energy: -142.249497 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -575.292905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611229 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.793044 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -545.340963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205612 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.004 local terms energy: -142.538949 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -42.257 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -531.397784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.397784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.074836 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.622 local terms energy: -135.778316 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -519.190642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.190642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112329 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.330 local terms energy: -127.286988 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -490.115405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.115405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720711 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -133.819 Base-Backbone interact. energy: 0.596 local terms energy: -140.055309 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.416746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437930 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.000 local terms energy: -165.246312 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.130 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: 398 Temperature: 0.950000 Total energy: -595.734653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970876 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.280 local terms energy: -160.554707 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.194745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297901 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.022536 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.340054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765536 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.615 local terms energy: -145.548137 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.462 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -578.870154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386571 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.001 local terms energy: -155.801433 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -541.985301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.523285 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -151.477 Base-Backbone interact. energy: 1.171 local terms energy: -139.060658 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -536.328889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101593 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -148.242 Base-Backbone interact. energy: -1.186 local terms energy: -135.799508 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.629 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -538.088571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886475 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.123 local terms energy: -122.286546 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -498.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945717 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.575 local terms energy: -132.527336 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -39.173 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -514.617100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330825 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.723 local terms energy: -134.236078 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -600.207798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572399 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.575 local terms energy: -164.936705 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.756369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774761 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.723021 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -584.872672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.112895 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.002 local terms energy: -160.065358 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -585.716490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937667 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -153.193117 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -590.973019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083480 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.340984 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -549.030935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038583 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -154.076 Base-Backbone interact. energy: 0.163 local terms energy: -143.450461 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.378 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -534.710188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.710188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818630 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -147.881 Base-Backbone interact. energy: 1.694 local terms energy: -137.247552 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -39.372 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -526.178722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.178722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214434 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.978 local terms energy: -138.551614 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 2.036 (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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -533.876763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.450573 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.016 local terms energy: -132.454987 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -531.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776340 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -140.849 Base-Backbone interact. energy: 3.150 local terms energy: -136.196468 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -42.343 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207679 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.124 local terms energy: -160.332282 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.376 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.881979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112376 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.002 local terms energy: -158.375020 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -599.941876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072438 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.238 local terms energy: -163.082807 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.334 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.380102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661778 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.005 local terms energy: -157.943467 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -51.911 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -555.075659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492724 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -145.007 Base-Backbone interact. energy: 4.437 local terms energy: -149.779095 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -565.936674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231092 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.055 local terms energy: -153.498936 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.160 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -523.091864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015830 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.757 local terms energy: -133.010800 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -509.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559639 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -140.261 Base-Backbone interact. energy: 1.939 local terms energy: -120.990219 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -538.165596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614203 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.294 local terms energy: -135.556548 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -504.693292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.693292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109772 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -138.765 Base-Backbone interact. energy: 0.854 local terms energy: -131.719971 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.454564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582315 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.043 local terms energy: -167.138397 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.416684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601396 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.008 local terms energy: -172.192952 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.464177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713545 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.328 local terms energy: -150.556435 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.661 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -591.118603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632832 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.008 local terms energy: -163.248193 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -552.079753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717271 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -144.312 Base-Backbone interact. energy: 1.141 local terms energy: -149.597787 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -567.493274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551831 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.124 local terms energy: -137.075733 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -524.440466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.009197 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -140.939 Base-Backbone interact. energy: -1.087 local terms energy: -139.035590 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -547.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351858 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.128 local terms energy: -123.109724 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -46.852 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -485.557231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.557231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.278421 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.306 local terms energy: -124.813659 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -486.516281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.516281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170603 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -137.210 Base-Backbone interact. energy: -1.301 local terms energy: -125.551010 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.849846 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.000 local terms energy: -165.242724 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.906850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271906 (E_RNA) where: Base-Base interactions energy: -445.256 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.291 local terms energy: -150.725504 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.251743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546915 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.020 local terms energy: -154.313519 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.695 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.542749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733230 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.361 local terms energy: -158.630323 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.834 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: 402 Temperature: 1.100000 Total energy: -579.174486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.174486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688331 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.000 local terms energy: -148.552344 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.647 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -544.802140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.920965 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.857 local terms energy: -133.700688 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.264547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295325 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.491 local terms energy: -139.046166 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -49.924 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -517.385628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591628 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.726 local terms energy: -145.816546 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.206 (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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -497.142456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.858634 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.423 local terms energy: -122.831143 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -472.505950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449617 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.572 local terms energy: -116.415803 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175782 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.010 local terms energy: -169.150031 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619157 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.245 local terms energy: -166.581835 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.616022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846086 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.000 local terms energy: -157.638192 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.947128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074663 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.003 local terms energy: -147.607627 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -49.017 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -573.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943949 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.003 local terms energy: -154.941484 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.281 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.189635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825408 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -153.838831 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -532.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769016 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -149.468 Base-Backbone interact. energy: 4.405 local terms energy: -136.811674 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -501.318249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.727952 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.856 local terms energy: -142.171561 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 3.410 (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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -518.724584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.109112 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -142.407 Base-Backbone interact. energy: -1.424 local terms energy: -123.415480 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -489.873833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.078748 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.908 local terms energy: -117.303196 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.089452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.089452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225173 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -169.183954 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.948633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015222 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.004 local terms energy: -152.904733 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.739280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804660 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -165.466249 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -48.544 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.274922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.331904 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.122 local terms energy: -164.655249 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.052240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060024 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.007 local terms energy: -145.915585 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.579635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478263 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.118554 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -548.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776398 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -150.948 Base-Backbone interact. energy: 1.326 local terms energy: -141.693575 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.949 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -509.898033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492003 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -134.301 Base-Backbone interact. energy: 1.703 local terms energy: -136.514922 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.190 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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -500.195887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.195887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648401 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -143.185 Base-Backbone interact. energy: 0.072 local terms energy: -122.244798 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -518.413391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087824 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -142.385 Base-Backbone interact. energy: 1.763 local terms energy: -134.635149 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.516689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669000 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.002 local terms energy: -159.156185 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.433 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -596.897153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029251 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.262 local terms energy: -159.842466 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -594.662429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092520 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.575 local terms energy: -157.154703 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.825986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123623 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.004 local terms energy: -155.091861 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.760 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283880 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.158540 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -558.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200554 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.002 local terms energy: -150.245204 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.043 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -525.519423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946397 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.370 local terms energy: -142.301051 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -511.290483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115924 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.186 local terms energy: -126.387485 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -509.298748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895551 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -142.800 Base-Backbone interact. energy: -1.381 local terms energy: -133.114205 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -510.799587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.831495 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.027 local terms energy: -138.065767 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.161717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.161717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332879 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -167.623 Base-Backbone interact. energy: 0.099 local terms energy: -161.914561 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -598.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420362 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.009 local terms energy: -157.498262 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.530 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -592.052495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410410 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.124 local terms energy: -166.354933 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -590.758232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042950 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.002 local terms energy: -148.908165 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.723648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381671 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.025 local terms energy: -157.873403 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -568.416365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766931 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.034 local terms energy: -152.094636 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -527.741214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.741214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543765 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -148.220 Base-Backbone interact. energy: -1.855 local terms energy: -133.113232 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.803 (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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -537.424835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.424835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052215 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -143.590 Base-Backbone interact. energy: -1.904 local terms energy: -137.461639 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -527.074433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501024 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.966 local terms energy: -146.466564 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -41.502 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -483.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.358620 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -132.309 Base-Backbone interact. energy: -1.408 local terms energy: -120.276462 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -36.638 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.669227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095888 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.911080 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.807 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -609.485530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812364 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.001 local terms energy: -168.473660 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -590.602587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210080 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.002 local terms energy: -159.271505 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -574.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224018 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.006 local terms energy: -149.924108 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.680 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.095980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598625 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.317 local terms energy: -152.512421 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -544.373539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914666 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.412 local terms energy: -134.697549 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.906 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: 407 Temperature: 1.200000 Total energy: -564.160616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699980 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.002 local terms energy: -141.634170 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -525.559424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.941268 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.554 local terms energy: -125.285936 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -497.015526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237178 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -128.956 Base-Backbone interact. energy: 0.409 local terms energy: -127.234042 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -475.958208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.958208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509229 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -126.976 Base-Backbone interact. energy: 1.703 local terms energy: -124.421896 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -35.106 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.215662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624769 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.239 local terms energy: -167.330493 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.166551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.257824 (E_RNA) where: Base-Base interactions energy: -446.658 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.041 local terms energy: -153.558762 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.155 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -594.793841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001606 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.000 local terms energy: -152.026619 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.537318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892044 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.446333 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -556.393138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075498 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -152.418 Base-Backbone interact. energy: 2.244 local terms energy: -151.296037 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -575.217629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531060 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.007 local terms energy: -153.367354 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.346 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -569.348152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649958 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.000 local terms energy: -149.181863 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -528.477817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.528396 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -151.807 Base-Backbone interact. energy: 0.797 local terms energy: -130.150783 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -503.124721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088140 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.469 local terms energy: -135.476732 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.963 (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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -501.398335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721982 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -131.121 Base-Backbone interact. energy: -0.081 local terms energy: -120.079179 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -40.007 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.348537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951456 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.000 local terms energy: -166.368460 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.697 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -603.814872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906861 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.294281 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -580.711796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236771 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -160.422768 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -558.099435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831391 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -154.224 Base-Backbone interact. energy: 1.756 local terms energy: -147.412133 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420570 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.123 local terms energy: -162.594584 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -578.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997705 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.003 local terms energy: -151.183669 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -571.700866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090096 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.010 local terms energy: -152.966782 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -527.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893045 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -147.465 Base-Backbone interact. energy: 3.032 local terms energy: -132.778279 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -40.022 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: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -510.663310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.496069 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -138.035 Base-Backbone interact. energy: -1.022 local terms energy: -131.974105 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -491.134026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.134026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188473 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -135.502 Base-Backbone interact. energy: -1.760 local terms energy: -119.786564 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.924650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214069 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -175.666 Base-Backbone interact. energy: -0.075 local terms energy: -168.456078 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.297 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -596.503184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737664 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.603957 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -586.883169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110816 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -158.383612 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.553 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -564.966202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405646 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.606 local terms energy: -154.056856 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -577.785054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078724 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -149.474810 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.191 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -566.149806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346711 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -146.007406 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -582.576547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281607 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.239 local terms energy: -158.897382 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.587 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -533.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245060 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -143.289 Base-Backbone interact. energy: 4.133 local terms energy: -137.321474 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -43.001 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -496.333909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.338857 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -132.400 Base-Backbone interact. energy: 1.638 local terms energy: -140.703239 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 6.005 (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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -510.304763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915037 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -136.469 Base-Backbone interact. energy: -1.574 local terms energy: -140.995390 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 2.610 (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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -614.954433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.954433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.161482 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -172.408982 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.059719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604835 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.003 local terms energy: -167.501099 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.048 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -593.575863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.575863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818606 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.597907 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.204 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -581.473346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631366 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -151.221539 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.041 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -550.309827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559886 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -148.729 Base-Backbone interact. energy: 0.901 local terms energy: -150.081615 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.875 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -587.766169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837563 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.023560 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.455580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.455580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829257 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.001 local terms energy: -141.414902 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -510.428226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.428226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.553896 (E_RNA) where: Base-Base interactions energy: -385.696 where: short stacking energy: -132.432 Base-Backbone interact. energy: 1.577 local terms energy: -127.434506 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -519.695647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049135 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.560 local terms energy: -130.998401 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -491.650250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.650250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010405 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -140.630 Base-Backbone interact. energy: -1.004 local terms energy: -120.962607 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -607.426617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689413 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.002 local terms energy: -159.564783 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -51.010 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: 412 Temperature: 0.950000 Total energy: -602.524106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950542 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.115 local terms energy: -164.692079 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.494293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654408 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.001 local terms energy: -161.224120 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.012543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.012543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467702 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.002 local terms energy: -153.501332 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.408 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.999032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201328 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.323 local terms energy: -149.805979 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -554.443214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.866143 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -155.075 Base-Backbone interact. energy: 1.240 local terms energy: -137.454450 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -41.869 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -557.227170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428321 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.020 local terms energy: -138.147030 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -505.832301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.124841 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -145.783 Base-Backbone interact. energy: 2.617 local terms energy: -123.924966 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -501.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400798 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -140.369 Base-Backbone interact. energy: 2.440 local terms energy: -124.304130 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -490.620703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.895370 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.282 local terms energy: -124.925876 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -598.993814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208138 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.008 local terms energy: -167.481265 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.759 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -609.233481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356415 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.000 local terms energy: -167.639213 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.661 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: 413 Temperature: 1.000000 Total energy: -595.238432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646908 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.003 local terms energy: -170.541682 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -599.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799427 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.813 local terms energy: -164.136616 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -590.175495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468433 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.010 local terms energy: -159.213583 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -555.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244657 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -148.561 Base-Backbone interact. energy: -1.471 local terms energy: -143.393397 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694589 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.012 local terms energy: -142.133743 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -509.181575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149280 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -142.089 Base-Backbone interact. energy: -1.245 local terms energy: -125.909719 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 4.968 (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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -488.671650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.671650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432494 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -137.993 Base-Backbone interact. energy: 1.277 local terms energy: -120.808857 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -507.928542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203450 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.579 local terms energy: -140.200433 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -608.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818702 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.000 local terms energy: -161.879157 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.349 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.168978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.168978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355633 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.199 local terms energy: -158.372240 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505214 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.255 local terms energy: -161.648321 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -597.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162771 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.049 local terms energy: -159.515996 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.943 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -576.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182932 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.200 local terms energy: -157.007155 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -547.741107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400283 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -157.036 Base-Backbone interact. energy: 0.211 local terms energy: -134.534375 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.250 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -509.280607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937903 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -140.730 Base-Backbone interact. energy: 2.052 local terms energy: -143.727318 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -570.795741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134592 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.024 local terms energy: -148.193197 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.500 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -518.833395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.833395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200328 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -142.433 Base-Backbone interact. energy: 0.992 local terms energy: -133.125240 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -478.773356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.163366 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.464 local terms energy: -116.951010 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -38.011 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.144114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418819 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.000 local terms energy: -168.598896 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -590.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573571 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.007 local terms energy: -150.360544 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.942890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011697 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.255 local terms energy: -164.002150 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -591.796716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960506 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.005 local terms energy: -159.408541 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.405843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743419 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.002 local terms energy: -145.911689 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.338 (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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -541.472076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812577 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -151.801 Base-Backbone interact. energy: -1.536 local terms energy: -137.434331 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -524.653265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671652 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.042 local terms energy: -125.642761 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -552.207082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949006 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.078 local terms energy: -145.610151 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -525.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.588423 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.206 local terms energy: -130.116336 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -501.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.305703 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -143.657 Base-Backbone interact. energy: -1.565 local terms energy: -121.060362 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.311053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637481 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.383094 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -581.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937368 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.266 local terms energy: -151.335083 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -594.691434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955103 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.640883 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.461 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: 416 Temperature: 1.050000 Total energy: -589.802993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024296 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.637700 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970645 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -155.613 Base-Backbone interact. energy: -2.194 local terms energy: -148.810801 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -40.822 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -560.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514726 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.022 local terms energy: -144.464284 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014193 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.159 local terms energy: -137.584904 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -533.285105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470606 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.162 local terms energy: -142.739164 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 3.186 (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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -491.417138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508232 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.728 local terms energy: -120.722139 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -507.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605714 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.375 local terms energy: -131.771971 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.456863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.456863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714943 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.227 local terms energy: -167.560195 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.878 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -597.712468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793592 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.344609 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -594.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252051 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.944622 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -593.470345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597632 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.000 local terms energy: -157.238557 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -46.885 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -564.882936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531988 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.988 local terms energy: -144.675307 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -563.036832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.638862 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.003 local terms energy: -154.338873 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -562.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423062 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.088 local terms energy: -157.920518 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -517.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252189 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -143.344 Base-Backbone interact. energy: 0.172 local terms energy: -145.215995 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -512.519706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089082 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -143.471 Base-Backbone interact. energy: 3.222 local terms energy: -119.247713 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.735 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -485.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175161 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -135.174 Base-Backbone interact. energy: 0.813 local terms energy: -137.077231 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.404124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532592 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.122 local terms energy: -161.249032 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -610.018672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.018672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304785 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.000 local terms energy: -165.217001 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.864 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: 418 Temperature: 1.000000 Total energy: -597.762014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406590 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.043 local terms energy: -157.088691 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.301 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372231 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.002 local terms energy: -155.940263 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -559.294147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015862 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -154.764 Base-Backbone interact. energy: 1.059 local terms energy: -142.423409 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.951 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: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.745985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189169 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.016 local terms energy: -143.563508 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -559.180686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274602 (E_RNA) where: Base-Base interactions energy: -410.480 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.977 local terms energy: -148.817000 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -531.633218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402753 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.082 local terms energy: -138.567941 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 1.770 (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: 418 Temperature: 1.300000 Total energy: -513.501755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.501755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940251 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -148.438 Base-Backbone interact. energy: 1.605 local terms energy: -127.721158 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -488.022335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.064483 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.043 local terms energy: -124.596991 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.311674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127016 (E_RNA) where: Base-Base interactions energy: -448.190 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.935922 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.844713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267289 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.175 local terms energy: -159.338618 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.654620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098895 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.011 local terms energy: -158.858947 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -561.336573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601185 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -152.997 Base-Backbone interact. energy: -1.757 local terms energy: -139.063818 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -579.296355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518241 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.005 local terms energy: -152.281441 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958159 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.825684 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -567.169726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657713 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.030 local terms energy: -155.531177 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.077 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -528.108741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.108741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239519 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -147.707 Base-Backbone interact. energy: 4.276 local terms energy: -138.334522 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -506.967801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.967801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.143748 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -139.132 Base-Backbone interact. energy: 5.664 local terms energy: -144.214932 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -489.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268999 (E_RNA) where: Base-Base interactions energy: -374.030 where: short stacking energy: -137.354 Base-Backbone interact. energy: 3.518 local terms energy: -121.756355 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314142 (E_RNA) where: Base-Base interactions energy: -445.350 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.963019 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.824 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -596.906256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016397 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.002 local terms energy: -158.974045 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.083 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: 420 Temperature: 1.000000 Total energy: -565.372384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799856 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -159.220 Base-Backbone interact. energy: 0.675 local terms energy: -150.240110 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -590.936326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198610 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.592391 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.467932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762219 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.005 local terms energy: -152.928760 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.364 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327589 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.046 local terms energy: -145.471096 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -570.689692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097147 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.157 local terms energy: -158.038659 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -50.935 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -518.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463806 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -147.044 Base-Backbone interact. energy: 0.397 local terms energy: -129.769229 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.326 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -504.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318282 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -141.592 Base-Backbone interact. energy: 0.869 local terms energy: -128.020708 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -520.655854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465000 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.989 local terms energy: -131.288657 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.216039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.333242 (E_RNA) where: Base-Base interactions energy: -450.591 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.041 local terms energy: -162.700963 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.449 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -596.439332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965668 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.007 local terms energy: -158.389057 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -570.054232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340630 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -152.731 Base-Backbone interact. energy: -1.097 local terms energy: -152.649081 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255649 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.014 local terms energy: -149.076999 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.761687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927749 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.292 local terms energy: -144.868564 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.719291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971338 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.003 local terms energy: -157.002187 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.689601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027503 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.003 local terms energy: -153.522882 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -512.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487976 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -130.492 Base-Backbone interact. energy: -2.094 local terms energy: -131.331249 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.594 (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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -492.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467623 (E_RNA) where: Base-Base interactions energy: -366.374 where: short stacking energy: -131.755 Base-Backbone interact. energy: 4.087 local terms energy: -138.180927 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 8.032 (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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -504.225220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873296 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -140.735 Base-Backbone interact. energy: 0.955 local terms energy: -128.077350 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.120689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412061 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.001 local terms energy: -160.376591 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -52.193 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -606.051317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225474 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -169.446196 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.491 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: 422 Temperature: 1.000000 Total energy: -589.396161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079688 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.006 local terms energy: -159.628474 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.741 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -561.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550543 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.845 local terms energy: -148.430394 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -41.649 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: 422 Temperature: 1.100000 Total energy: -571.347931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521246 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.007 local terms energy: -147.282247 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.257 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -575.838659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492895 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.157 local terms energy: -149.818315 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -563.833491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140221 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.243 local terms energy: -149.583342 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -517.072656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.072656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609386 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.881 local terms energy: -133.482739 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -506.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374143 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -139.181 Base-Backbone interact. energy: -1.046 local terms energy: -117.829671 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -478.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.861939 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -135.322 Base-Backbone interact. energy: -2.323 local terms energy: -108.360952 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 2.064 (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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -597.355429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514738 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.285 local terms energy: -164.037096 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.368123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528287 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.000 local terms energy: -164.726651 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -586.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745683 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -161.367156 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924493 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.010 local terms energy: -151.639365 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -551.294565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787361 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -154.037 Base-Backbone interact. energy: -1.285 local terms energy: -150.276721 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -583.253419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722800 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.071042 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743295 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -162.248 Base-Backbone interact. energy: 0.693 local terms energy: -149.302211 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -527.567720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903361 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -146.378 Base-Backbone interact. energy: 1.229 local terms energy: -130.557824 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -507.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641278 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -140.579 Base-Backbone interact. energy: -1.108 local terms energy: -136.764687 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -494.202775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.688010 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.233 local terms energy: -116.609761 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -602.205610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813265 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.008 local terms energy: -161.889927 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.033 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.223975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427860 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.004 local terms energy: -166.351307 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -586.623693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966792 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.289 local terms energy: -157.118804 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.961 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -576.510081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590797 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.402 local terms energy: -148.118386 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -49.297 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -580.747698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075789 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -147.093764 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -543.059728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568976 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.842 local terms energy: -133.703825 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -42.846 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -525.582971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.582971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.072069 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.983 local terms energy: -124.748742 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -561.648958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977167 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -148.757 Base-Backbone interact. energy: 0.473 local terms energy: -154.794751 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -496.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731391 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -132.164 Base-Backbone interact. energy: 2.598 local terms energy: -127.381651 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -499.360440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.233660 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.150 local terms energy: -126.067544 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -39.712 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508190 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.006 local terms energy: -157.838469 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -597.560598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959833 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.002 local terms energy: -160.577618 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -595.792588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876059 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.004 local terms energy: -169.232815 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -584.297803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563095 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.000 local terms energy: -150.514076 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -562.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491741 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.112 local terms energy: -148.061076 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.450 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -545.454716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.113061 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.937 local terms energy: -142.384796 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -536.357429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.357429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813928 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -146.059 Base-Backbone interact. energy: 2.438 local terms energy: -132.150294 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -553.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187853 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.827 local terms energy: -142.265606 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -494.335626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.495803 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.788 local terms energy: -124.553361 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -493.988391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.988391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283664 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -131.560 Base-Backbone interact. energy: 0.465 local terms energy: -136.961918 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -609.236064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.236064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554429 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.002 local terms energy: -172.714027 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -591.481099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730817 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.002 local terms energy: -159.157995 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -586.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714941 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.191303 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -592.305769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747747 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.418400 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -568.427541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069020 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.579 local terms energy: -149.156934 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -47.808 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -542.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482787 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -154.688 Base-Backbone interact. energy: 0.067 local terms energy: -129.055867 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -36.759 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -530.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795676 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -146.131 Base-Backbone interact. energy: 0.467 local terms energy: -132.467145 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -569.727667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068614 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.003 local terms energy: -143.742607 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -481.874651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.874651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.189151 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -128.061 Base-Backbone interact. energy: -1.533 local terms energy: -120.711234 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -487.707350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970045 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.821 local terms energy: -125.307232 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 4.263 (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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -613.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.812272 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.631 local terms energy: -170.378732 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -592.998789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349815 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.001 local terms energy: -164.979350 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -580.013203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366464 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.004 local terms energy: -144.615817 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456032 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.003 local terms energy: -152.659942 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -571.320351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523303 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.165 local terms energy: -151.887228 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.405 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: 427 Temperature: 1.150000 Total energy: -552.330907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765309 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -149.978 Base-Backbone interact. energy: 1.132 local terms energy: -145.559790 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -39.705 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -525.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357258 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -150.569 Base-Backbone interact. energy: 1.842 local terms energy: -134.681354 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.974054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220443 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.051 local terms energy: -145.070382 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -515.480213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.480213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808168 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.462 local terms energy: -125.159412 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.347 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -491.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326705 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -137.557 Base-Backbone interact. energy: 1.288 local terms energy: -133.593175 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 4.041 (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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.241566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496860 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -168.772692 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.036 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -590.968547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315847 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.491256 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.881674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191800 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.061743 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -588.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771121 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.292 local terms energy: -162.018652 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -569.640746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693284 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.241 local terms energy: -142.457665 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -545.867489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114101 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -149.533 Base-Backbone interact. energy: 0.284 local terms energy: -144.822890 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -38.606 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -553.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087362 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.007 local terms energy: -142.504126 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -48.844 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -525.562546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859564 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -141.166 Base-Backbone interact. energy: 0.506 local terms energy: -146.954484 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -528.449550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045168 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -141.104 Base-Backbone interact. energy: 0.775 local terms energy: -134.650001 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -467.075036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.075036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717953 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -134.255 Base-Backbone interact. energy: 4.301 local terms energy: -115.024204 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.449129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836850 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.000 local terms energy: -171.862223 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.316 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -599.218627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729541 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.000 local terms energy: -170.293297 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.696 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -584.226022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887140 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.080 local terms energy: -153.644325 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.339792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719252 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.000 local terms energy: -152.889260 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.624 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -565.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182509 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.123 local terms energy: -143.465330 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -562.024603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161751 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.243 local terms energy: -145.691690 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -544.571162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925312 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.232 local terms energy: -140.894780 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -40.438 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -522.765103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471572 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -141.919 Base-Backbone interact. energy: 0.128 local terms energy: -132.602854 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -528.239447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626710 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.843 local terms energy: -136.484198 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -492.691341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430196 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.942 local terms energy: -120.448363 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.487272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.487272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752392 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.156 local terms energy: -171.746992 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.214059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444419 (E_RNA) where: Base-Base interactions energy: -445.563 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.004 local terms energy: -154.876978 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.517 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: 430 Temperature: 1.000000 Total energy: -585.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609003 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.147030 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.361968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698881 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.088 local terms energy: -157.205906 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -565.095819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341828 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -158.149 Base-Backbone interact. energy: 0.549 local terms energy: -146.240422 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.618636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952434 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.042 local terms energy: -144.443876 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -527.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671015 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -149.187 Base-Backbone interact. energy: 1.980 local terms energy: -127.676284 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979076 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.380 local terms energy: -139.119734 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -507.710914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.710914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882902 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -142.497 Base-Backbone interact. energy: -1.082 local terms energy: -116.521874 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -502.260322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.260322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521551 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.959 local terms energy: -134.513224 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -601.056831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173904 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.002 local terms energy: -163.907658 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.183362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806244 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.003 local terms energy: -159.959667 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -599.760071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920408 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.000 local terms energy: -163.675400 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.791655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.920244 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.002 local terms energy: -158.272288 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232051 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -158.223 Base-Backbone interact. energy: 0.589 local terms energy: -158.262625 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.967 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -527.221813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.221813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.533330 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -140.044 Base-Backbone interact. energy: 0.601 local terms energy: -136.189459 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 1.312 (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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -569.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680686 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.239 local terms energy: -144.260878 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -521.395572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.395572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.014112 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -147.897 Base-Backbone interact. energy: 8.680 local terms energy: -138.991667 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.100 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -526.210472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.210472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331611 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -146.502 Base-Backbone interact. energy: 1.546 local terms energy: -134.167681 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -499.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.689095 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.411 local terms energy: -118.305168 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.205742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.205742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318462 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.046 local terms energy: -164.758619 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -50.163 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.862490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372329 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.157 local terms energy: -166.040318 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.976740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181638 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.014 local terms energy: -159.930627 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.822 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -588.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220976 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.041 local terms energy: -154.040390 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -567.457077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752399 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.023 local terms energy: -149.176238 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -525.475775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.061317 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -142.487 Base-Backbone interact. energy: 0.151 local terms energy: -126.386563 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -41.236 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.319344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572769 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.009 local terms energy: -154.774667 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -510.862248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620665 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -143.776 Base-Backbone interact. energy: 2.673 local terms energy: -135.173989 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -497.772633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.460190 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -133.300 Base-Backbone interact. energy: 0.029 local terms energy: -131.367690 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.593 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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -487.415174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.415174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454139 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -135.976 Base-Backbone interact. energy: 2.705 local terms energy: -125.155224 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 3.039 (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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.479134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884281 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.587 local terms energy: -156.586657 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.767188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021523 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.156 local terms energy: -170.234294 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357039 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -152.575209 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.541 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -574.220694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471788 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.028 local terms energy: -151.388927 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -581.924221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291350 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.005 local terms energy: -147.904111 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.148510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327741 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.004 local terms energy: -156.924597 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -518.067837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103843 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -134.910 Base-Backbone interact. energy: -1.411 local terms energy: -142.505876 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -38.862 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -507.772052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.772052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.784405 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -132.814 Base-Backbone interact. energy: 0.517 local terms energy: -138.992338 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -521.890509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936131 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.716 local terms energy: -136.996388 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -496.354956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.354956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291535 (E_RNA) where: Base-Base interactions energy: -372.811 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.006 local terms energy: -126.473973 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.984368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191511 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.003 local terms energy: -166.642663 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -599.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746285 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -160.645491 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.624931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064598 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.002 local terms energy: -157.601913 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -576.822119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959810 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.009 local terms energy: -157.946395 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -584.914971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307177 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.008 local terms energy: -159.293686 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.333 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -572.813374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058177 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.656 local terms energy: -148.591357 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -532.427981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290921 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.255 local terms energy: -137.507621 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -38.533 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: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -530.968751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.522009 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -144.669 Base-Backbone interact. energy: -1.738 local terms energy: -129.897959 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -490.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.877497 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.148 local terms energy: -133.921368 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -485.581303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.581303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910462 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.821 local terms energy: -123.708275 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.437966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633981 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.199451 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.859177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171070 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.000 local terms energy: -161.751954 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -50.304 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -592.356620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441923 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -152.917904 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -581.101753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279445 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.122 local terms energy: -152.612285 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.147363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548303 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.009 local terms energy: -151.544732 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.401 (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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -569.475301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950506 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.003 local terms energy: -150.918162 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -539.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987260 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -144.754 Base-Backbone interact. energy: 0.792 local terms energy: -134.380322 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -505.458739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205528 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.512 local terms energy: -132.094824 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -522.779510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.779510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.517198 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.600 local terms energy: -122.136067 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -477.379748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.760314 (E_RNA) where: Base-Base interactions energy: -353.849 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.630 local terms energy: -126.540800 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.381 (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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.399710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711007 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.083 local terms energy: -166.119049 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -52.012 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -594.739755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873863 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.239 local terms energy: -157.326454 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245307 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.434758 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.476491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706112 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -168.795207 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.441563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795284 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.066 local terms energy: -150.612467 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -570.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740514 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.007 local terms energy: -145.353089 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -535.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973746 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.397 local terms energy: -138.228769 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -519.417033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137123 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -142.406 Base-Backbone interact. energy: -1.067 local terms energy: -128.829565 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -518.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553422 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.110 local terms energy: -123.257966 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -478.271802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.247725 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -133.385 Base-Backbone interact. energy: 3.605 local terms energy: -119.735588 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -38.750 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.339161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697061 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.122 local terms energy: -164.553718 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -595.419618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818946 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.417 local terms energy: -161.253850 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480765 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.001 local terms energy: -156.820091 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -51.130 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: 437 Temperature: 1.050000 Total energy: -589.790661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941761 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.024 local terms energy: -161.805233 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -593.197521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671241 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.007 local terms energy: -158.913824 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -537.047983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.047983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.771281 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -149.548 Base-Backbone interact. energy: 0.959 local terms energy: -136.672239 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -556.205598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500502 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.043 local terms energy: -133.892332 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -519.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.626028 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -135.998 Base-Backbone interact. energy: 2.897 local terms energy: -137.623829 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -524.150873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.150873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898242 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -140.050 Base-Backbone interact. energy: 0.568 local terms energy: -146.213655 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.385 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -498.512940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302219 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.238 local terms energy: -125.185304 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -619.858672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.858672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969983 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.000 local terms energy: -174.029022 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.649524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772223 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.001 local terms energy: -162.211743 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.682 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917168 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.000 local terms energy: -161.129823 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.034 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -584.681344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814811 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.084 local terms energy: -157.644011 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.404 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -573.710552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800570 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.042 local terms energy: -149.010261 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -526.338666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.338666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156204 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -140.552 Base-Backbone interact. energy: 0.794 local terms energy: -143.655406 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -557.097535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536975 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.001 local terms energy: -142.009374 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -46.834 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -520.265794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858124 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.266 local terms energy: -129.520810 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -493.523310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975893 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.686 local terms energy: -103.952300 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -8.836 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -503.865466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.865466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208405 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -137.636 Base-Backbone interact. energy: 2.069 local terms energy: -128.024782 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -33.968 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -610.991873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418813 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.166 local terms energy: -169.090301 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.284 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.773139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917056 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.003 local terms energy: -161.805665 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -594.424594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682990 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.290 local terms energy: -151.217833 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -581.005325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582565 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.001 local terms energy: -150.195846 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -581.851463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250967 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -152.327287 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -571.348323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843550 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.018 local terms energy: -153.292380 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.176 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -519.073789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554638 (E_RNA) where: Base-Base interactions energy: -379.237 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.035 local terms energy: -141.283062 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.364 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -514.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425063 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -141.789 Base-Backbone interact. energy: -1.061 local terms energy: -133.772829 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -491.074385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.074385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.949105 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.267 local terms energy: -127.924452 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -33.409 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -486.042663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.738332 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -131.597 Base-Backbone interact. energy: 5.902 local terms energy: -122.741805 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.444491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998040 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.245 local terms energy: -167.958060 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.561 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.283007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675574 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.289 local terms energy: -158.830343 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.903 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -588.344288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726821 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.042 local terms energy: -154.880842 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.995 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.346029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625107 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.166 local terms energy: -158.670865 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.576 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.693127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809103 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -145.323476 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.911651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422023 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.003 local terms energy: -153.939487 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -538.113083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.113083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312803 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -148.142 Base-Backbone interact. energy: 0.367 local terms energy: -135.270940 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -517.807239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123161 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -145.487 Base-Backbone interact. energy: 4.313 local terms energy: -129.991105 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -37.525 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -488.347716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.347716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043025 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.018 local terms energy: -133.756170 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 5.695 (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: 440 Temperature: 1.350000 Total energy: -468.891896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.891896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626110 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.337 local terms energy: -118.201624 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.023387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.023387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243978 (E_RNA) where: Base-Base interactions energy: -455.012 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.231302 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -590.837549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073088 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.001 local terms energy: -156.638851 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.736 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -593.455670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913147 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -152.892418 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.410742 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.003 local terms energy: -147.836496 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -580.927395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092321 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -152.896707 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.271 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -582.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622450 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.007 local terms energy: -155.385415 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.655 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -528.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305598 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.772 local terms energy: -132.097276 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.391 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -522.822458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.822458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638792 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.009 local terms energy: -131.261087 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.369 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -499.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.850582 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -137.484 Base-Backbone interact. energy: 1.492 local terms energy: -134.451033 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -483.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.285963 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.914 local terms energy: -120.595320 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.966427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094324 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.000 local terms energy: -166.781434 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -601.867156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960096 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.001 local terms energy: -164.818164 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.066 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -591.067958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262272 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.005 local terms energy: -164.478054 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -583.854422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243582 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.122 local terms energy: -155.424336 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.586815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800534 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -154.002344 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -585.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.524587 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -161.933241 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -532.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.973336 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -140.356 Base-Backbone interact. energy: -2.505 local terms energy: -147.483101 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -41.282 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -504.675008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.675008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798864 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.616 local terms energy: -141.092439 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -518.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851009 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.330 local terms energy: -137.315769 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -469.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.625897 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -126.654 Base-Backbone interact. energy: 2.776 local terms energy: -120.101226 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.291906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418819 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.007 local terms energy: -159.791558 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.193 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.618459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788707 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.122 local terms energy: -155.088906 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.428305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.428305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744146 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -159.207660 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -591.677702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870481 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.003 local terms energy: -157.409662 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -579.497794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617089 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.013 local terms energy: -150.134408 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -572.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278337 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -163.774 Base-Backbone interact. energy: -1.001 local terms energy: -148.616546 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.417 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -541.580843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960590 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.795 local terms energy: -145.227042 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -41.882 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -521.516543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.161307 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -136.319 Base-Backbone interact. energy: 1.578 local terms energy: -141.803445 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -503.587361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397533 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -143.076 Base-Backbone interact. energy: -1.675 local terms energy: -131.050697 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -35.797 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: 443 Temperature: 1.350000 Total energy: -497.331624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.783586 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -137.890 Base-Backbone interact. energy: 2.344 local terms energy: -133.721567 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 5.452 (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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249789 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.000 local terms energy: -165.472268 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.760 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: 444 Temperature: 0.950000 Total energy: -602.902492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259289 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -165.261 Base-Backbone interact. energy: -1.162 local terms energy: -163.260549 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -588.776556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957786 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -157.745693 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -583.055192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428870 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.590291 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -575.318661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.908323 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.003 local terms energy: -154.021355 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -564.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581287 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.239 local terms energy: -142.274006 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.372 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -534.665330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.070095 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -150.874 Base-Backbone interact. energy: 4.996 local terms energy: -128.765714 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -521.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731676 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -145.052 Base-Backbone interact. energy: -1.041 local terms energy: -134.080494 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -490.364291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.364291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.968056 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.290 local terms energy: -109.800438 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -520.394468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897875 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.983 local terms energy: -137.691882 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303165 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.002 local terms energy: -159.521723 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.769 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.325114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597991 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.041 local terms energy: -165.930114 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.635983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020869 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -162.568 Base-Backbone interact. energy: 0.226 local terms energy: -164.052741 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -589.197039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548971 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.518 local terms energy: -164.722858 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.114 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -584.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128112 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.171 local terms energy: -161.636637 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -544.429490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.429490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356071 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.705 local terms energy: -145.600271 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.730 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -565.494457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688646 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.042 local terms energy: -141.254525 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -506.256018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.256018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.269943 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -129.652 Base-Backbone interact. energy: 1.037 local terms energy: -131.977237 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -507.377007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.377007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.803425 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -134.552 Base-Backbone interact. energy: 0.463 local terms energy: -117.558035 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -538.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827895 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -146.132 Base-Backbone interact. energy: 2.720 local terms energy: -139.699068 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.976832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092759 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.042 local terms energy: -167.696041 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.206471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265642 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.002 local terms energy: -159.672063 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875537 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.000 local terms energy: -157.350898 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -583.750409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925168 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.004 local terms energy: -155.293163 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -575.901431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970530 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -145.522572 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.203878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859214 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.964 local terms energy: -147.384690 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -567.882877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097857 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.000 local terms energy: -157.401199 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -513.863292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.863292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886168 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.342 local terms energy: -131.785385 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -509.358146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.358146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018726 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.907 local terms energy: -117.773658 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -496.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315127 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -143.178 Base-Backbone interact. energy: -1.890 local terms energy: -127.231646 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -603.396660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670569 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.291 local terms energy: -160.080506 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -51.424 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: 447 Temperature: 0.950000 Total energy: -591.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137825 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.766410 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -600.193375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632303 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -158.515908 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.028 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -572.787188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092558 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -143.640622 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.082864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587090 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.001 local terms energy: -156.618058 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -568.028035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637502 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.000 local terms energy: -153.783259 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -549.629450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.551891 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -156.515 Base-Backbone interact. energy: -2.112 local terms energy: -142.159958 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -43.659 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -522.178098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.711627 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.282 local terms energy: -128.346064 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -38.870 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -513.225542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838238 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -137.806 Base-Backbone interact. energy: -1.253 local terms energy: -136.343274 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.471 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -507.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.516068 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -142.498 Base-Backbone interact. energy: 1.251 local terms energy: -117.666600 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -605.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853626 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -165.847984 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.894 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -597.172297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338620 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -156.821456 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -588.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671737 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.000 local terms energy: -164.791334 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.320 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: 448 Temperature: 1.050000 Total energy: -566.109142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531816 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.029 local terms energy: -145.419176 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -572.335745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407250 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.003 local terms energy: -147.563517 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -574.967204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123435 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.289 local terms energy: -157.334636 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -543.271574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674030 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.388 local terms energy: -138.855203 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -528.842152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.842152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486044 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -149.654 Base-Backbone interact. energy: -1.107 local terms energy: -133.404595 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -499.406581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904343 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.556 local terms energy: -122.209539 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -493.209057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560944 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.085 local terms energy: -126.703395 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -39.858 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.112914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426694 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.002 local terms energy: -167.829049 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.199594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.471217 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.002 local terms energy: -159.807367 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -588.325468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668281 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.290 local terms energy: -158.543805 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.011 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -588.292945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709229 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.000 local terms energy: -153.767340 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.453 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -574.537730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.537730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869707 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.247 local terms energy: -143.331865 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -577.421245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630091 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.638018 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -530.386395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771206 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -147.495 Base-Backbone interact. energy: -1.310 local terms energy: -129.675536 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -543.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.392766 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -150.233 Base-Backbone interact. energy: 2.350 local terms energy: -143.809055 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -498.075997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.284385 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -135.634 Base-Backbone interact. energy: 1.782 local terms energy: -130.202439 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.617 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -502.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.938831 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.798 local terms energy: -125.484040 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -603.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430013 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -168.733668 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.203 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -599.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238760 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.300 local terms energy: -162.294535 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -608.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391114 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -171.807572 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -601.447022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550876 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.439 local terms energy: -166.312477 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.886566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247994 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.001 local terms energy: -157.737029 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.493137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835280 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.002 local terms energy: -150.822689 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.975 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -546.830310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577212 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.566 local terms energy: -143.028080 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -36.478 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -528.635122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279417 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.138 local terms energy: -130.694944 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -515.080418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.459269 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.777 local terms energy: -125.102979 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -478.664077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.664077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843159 (E_RNA) where: Base-Base interactions energy: -354.484 where: short stacking energy: -131.269 Base-Backbone interact. energy: 3.335 local terms energy: -128.694976 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.854110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186860 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -168.901592 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -602.732417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127419 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.002 local terms energy: -166.102472 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.878 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.592813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875629 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.074 local terms energy: -160.018292 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323486 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.339154 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.474 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -576.503226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672974 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.175 local terms energy: -142.198852 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -578.186134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707522 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.002 local terms energy: -157.160007 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.022 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -536.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673285 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -142.185 Base-Backbone interact. energy: -1.927 local terms energy: -138.706479 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -516.055273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862119 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.499 local terms energy: -124.088819 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -514.221668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496410 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -144.574 Base-Backbone interact. energy: -1.124 local terms energy: -130.842903 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -469.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.858753 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -126.823 Base-Backbone interact. energy: 0.278 local terms energy: -124.729275 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 6.567 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -611.949302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.949302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041505 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.239 local terms energy: -168.160533 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.840 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -597.527808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908290 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.149 local terms energy: -163.887026 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -598.012309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205875 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.012 local terms energy: -161.544226 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -584.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518778 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.004 local terms energy: -153.692882 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.499 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.999331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329712 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.098 local terms energy: -155.443187 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -51.448 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -568.648080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943804 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.123 local terms energy: -149.084607 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.477 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -540.191476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713018 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.432 local terms energy: -142.661002 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -41.104 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -522.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.127852 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -139.220 Base-Backbone interact. energy: 0.643 local terms energy: -142.446412 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -42.474 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -506.976938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704409 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.640 local terms energy: -139.063989 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 5.727 (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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -494.287578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061335 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -136.490 Base-Backbone interact. energy: 3.372 local terms energy: -132.840043 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -600.779316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082053 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.000 local terms energy: -163.399439 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -590.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677655 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.074 local terms energy: -161.967314 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -595.268296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490327 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.790348 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -593.567343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189431 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -157.139 Base-Backbone interact. energy: 0.220 local terms energy: -172.846242 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -579.130099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260517 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.003 local terms energy: -154.917591 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.750035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067180 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.051 local terms energy: -144.018820 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -545.284402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846160 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -150.972 Base-Backbone interact. energy: 0.276 local terms energy: -136.916384 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -501.396959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.401715 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.305 local terms energy: -124.743538 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.005 (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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -502.846568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919159 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.172 local terms energy: -130.559714 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -493.744430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940057 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -140.223 Base-Backbone interact. energy: 1.977 local terms energy: -134.699909 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617922 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.122 local terms energy: -171.212177 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.087 (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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -590.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992280 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.156 local terms energy: -167.014157 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -589.331311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635749 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.003 local terms energy: -164.648364 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -50.692 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.885351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080372 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.009 local terms energy: -156.281378 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221536 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.302 local terms energy: -158.340197 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -47.847 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939236 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.160 local terms energy: -153.247776 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -528.114810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544209 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -146.361 Base-Backbone interact. energy: 1.338 local terms energy: -137.852268 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -497.966680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.889946 (E_RNA) where: Base-Base interactions energy: -367.394 where: short stacking energy: -135.786 Base-Backbone interact. energy: -1.716 local terms energy: -133.299357 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -514.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102429 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -136.450 Base-Backbone interact. energy: 1.095 local terms energy: -150.079674 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -484.145781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.403848 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -130.124 Base-Backbone interact. energy: -1.048 local terms energy: -122.821425 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -603.040274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502545 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.001 local terms energy: -162.542391 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -592.483601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110446 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.289 local terms energy: -164.478597 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -584.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175874 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.001 local terms energy: -155.180895 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.567 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: 455 Temperature: 1.050000 Total energy: -578.022700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281227 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.123 local terms energy: -146.428074 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.667 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -578.037850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185505 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.004 local terms energy: -147.248077 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -569.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516362 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.052 local terms energy: -150.951811 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -531.516700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.623603 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -138.163 Base-Backbone interact. energy: -2.095 local terms energy: -141.495154 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -39.896 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: 455 Temperature: 1.250000 Total energy: -528.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574954 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -140.572 Base-Backbone interact. energy: -1.291 local terms energy: -135.072062 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -516.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954998 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.627 local terms energy: -141.608113 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -505.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.628607 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -135.674 Base-Backbone interact. energy: 1.840 local terms energy: -134.487953 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872488 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.289 local terms energy: -162.697788 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.309 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.786515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958007 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.006 local terms energy: -161.078023 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.367 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -588.474218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590025 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -151.050643 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.339982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559978 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.003 local terms energy: -161.344696 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.912 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: 456 Temperature: 1.100000 Total energy: -576.636565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173179 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.075 local terms energy: -151.740799 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -47.772 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.385625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715036 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.001 local terms energy: -147.397823 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -508.528532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.634752 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -137.842 Base-Backbone interact. energy: 1.413 local terms energy: -126.369474 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -511.637358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.637358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511377 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -139.850 Base-Backbone interact. energy: 0.688 local terms energy: -128.869029 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.715 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -502.404109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.142738 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.414 local terms energy: -121.910983 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -489.036729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.370018 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.725 local terms energy: -130.026245 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -604.816713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954475 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.042 local terms energy: -161.278909 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.199061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490266 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -170.116 Base-Backbone interact. energy: 0.136 local terms energy: -166.701565 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.481 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: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.799338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217446 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -159.546566 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.707840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818619 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -166.249927 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -587.334108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470535 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.046 local terms energy: -147.507367 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -564.071378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379603 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.005 local terms energy: -151.205741 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -515.505433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.693111 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -141.382 Base-Backbone interact. energy: -2.401 local terms energy: -131.631002 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 1.188 (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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -512.342299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.893865 (E_RNA) where: Base-Base interactions energy: -399.867 where: short stacking energy: -145.007 Base-Backbone interact. energy: 3.389 local terms energy: -116.415954 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.292 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -518.151914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573704 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -143.570 Base-Backbone interact. energy: 2.948 local terms energy: -131.071878 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -40.717 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -504.795777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581022 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -138.665 Base-Backbone interact. energy: -1.121 local terms energy: -128.484948 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.151055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195136 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.122 local terms energy: -159.401919 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -591.339344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534290 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.002 local terms energy: -157.197890 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -593.267839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.463414 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.469 local terms energy: -155.774881 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -595.279127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411636 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -164.043622 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.495826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759885 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.006 local terms energy: -152.726675 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -576.120282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265449 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.005 local terms energy: -149.972135 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -526.082715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.855259 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.419 local terms energy: -130.733917 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -36.019 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: 458 Temperature: 1.250000 Total energy: -508.549467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162247 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -141.406 Base-Backbone interact. energy: 1.751 local terms energy: -118.949215 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -40.687 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -510.164855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900759 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -140.400 Base-Backbone interact. energy: -2.170 local terms energy: -129.354737 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -500.477961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938389 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.590 local terms energy: -124.245490 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -41.706 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.590730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815914 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -172.358809 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -594.814435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186245 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.588 local terms energy: -157.458303 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.565 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -592.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031300 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.003 local terms energy: -159.257495 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.163 (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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324411 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.002 local terms energy: -165.526136 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -579.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360570 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.005 local terms energy: -151.608004 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -579.121027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242529 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.157 local terms energy: -154.393145 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -524.956828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.611402 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.598 local terms energy: -138.186613 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -525.376268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862939 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -144.609 Base-Backbone interact. energy: 0.084 local terms energy: -137.353059 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 2.487 (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: 459 Temperature: 1.300000 Total energy: -512.379035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565568 (E_RNA) where: Base-Base interactions energy: -381.757 where: short stacking energy: -134.980 Base-Backbone interact. energy: 3.168 local terms energy: -136.042971 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -495.762287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.762287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.444904 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -136.941 Base-Backbone interact. energy: 1.124 local terms energy: -120.862899 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -41.414 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -605.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403352 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.042 local terms energy: -161.200726 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960329 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.020 local terms energy: -163.381490 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -598.000144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203614 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.000 local terms energy: -155.997399 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -587.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209813 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.003 local terms energy: -158.616932 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -579.510112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829656 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.086 local terms energy: -157.054832 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987308 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.006 local terms energy: -158.561263 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.688 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -540.144708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357588 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -151.884 Base-Backbone interact. energy: 3.291 local terms energy: -134.495604 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -520.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277102 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.422 local terms energy: -131.171484 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -500.689739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.689739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190718 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.062 local terms energy: -132.647219 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -505.742720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.742720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766586 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -136.507 Base-Backbone interact. energy: 5.387 local terms energy: -135.067522 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.925953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116955 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.041 local terms energy: -162.988346 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.766 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -596.418364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971838 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.412 local terms energy: -163.435436 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.553 (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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -587.145828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.145828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506107 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.635852 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.129296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584103 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.365 local terms energy: -160.689116 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.658836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226771 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.047 local terms energy: -160.562152 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.721 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: 461 Temperature: 1.150000 Total energy: -544.738064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079248 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.289 local terms energy: -136.726251 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -578.996286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.996286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725375 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.002 local terms energy: -157.155155 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -509.398541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.398541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375059 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -145.500 Base-Backbone interact. energy: -2.296 local terms energy: -126.179376 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.977 (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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -507.332540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353275 (E_RNA) where: Base-Base interactions energy: -389.695 where: short stacking energy: -145.191 Base-Backbone interact. energy: 1.736 local terms energy: -120.394416 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.228 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -492.167276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884200 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.167 local terms energy: -127.269399 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -38.505 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.027419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423686 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.532355 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -594.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784178 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.005 local terms energy: -156.538739 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -597.963794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257020 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -164.741365 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.976 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: 462 Temperature: 1.050000 Total energy: -592.202187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368607 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.280 local terms energy: -155.864111 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867492 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.043 local terms energy: -149.825290 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -554.137151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542375 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.187 local terms energy: -150.632010 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -575.928426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296821 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.122 local terms energy: -152.597773 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -512.393689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398660 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -139.234 Base-Backbone interact. energy: 1.106 local terms energy: -128.131987 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -504.045894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.483865 (E_RNA) where: Base-Base interactions energy: -369.924 where: short stacking energy: -133.137 Base-Backbone interact. energy: -1.113 local terms energy: -133.447542 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -506.418389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.123248 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.608 local terms energy: -134.967527 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.082949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233650 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.122 local terms energy: -161.225849 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.630805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004928 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.004 local terms energy: -160.256617 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -592.155783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572526 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.029 local terms energy: -158.702164 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -572.309941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750774 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.636 local terms energy: -142.299913 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -45.589 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -581.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937551 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -159.187337 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.232374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884114 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.004 local terms energy: -151.560321 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -539.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.142405 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -150.245 Base-Backbone interact. energy: -1.637 local terms energy: -135.963855 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -529.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559773 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -141.931 Base-Backbone interact. energy: 0.374 local terms energy: -136.782944 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.683 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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -499.094065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.094065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.481550 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.668 local terms energy: -128.612022 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -490.222889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.417079 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.141 local terms energy: -120.387632 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.581522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715253 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.004 local terms energy: -166.454427 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -599.148680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432225 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.156 local terms energy: -161.031692 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831265 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.732 local terms energy: -162.312037 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.863 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -592.650147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043772 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -169.172 Base-Backbone interact. energy: 0.544 local terms energy: -161.290374 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.838 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.182628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455192 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.013033 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -565.577668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229821 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.812 local terms energy: -152.004607 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -548.328525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644953 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -142.611 Base-Backbone interact. energy: 2.541 local terms energy: -139.592556 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -38.670 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -520.110929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.110929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479520 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.655 local terms energy: -119.259156 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -501.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826659 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -131.313 Base-Backbone interact. energy: 1.543 local terms energy: -131.966701 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -502.914217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314299 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -138.492 Base-Backbone interact. energy: 0.257 local terms energy: -130.832855 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -618.735486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.735486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.842929 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.280 local terms energy: -169.612574 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -52.854 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467855 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.001 local terms energy: -161.296695 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -589.808278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961957 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.041 local terms energy: -157.059378 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.129 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -579.572184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138914 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.025 local terms energy: -152.798954 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.009 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -576.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062526 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.002 local terms energy: -156.763304 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453302 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.001 local terms energy: -148.097331 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -538.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178329 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.659 local terms energy: -138.148159 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -39.444 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -516.629682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646792 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.794 local terms energy: -135.585390 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -38.288 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -503.434662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919812 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -141.470 Base-Backbone interact. energy: 2.070 local terms energy: -132.528952 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -506.610644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.610644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295808 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -144.752 Base-Backbone interact. energy: -1.037 local terms energy: -130.140137 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.743332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.743332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842091 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.001 local terms energy: -168.601090 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -599.084484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222346 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.163 local terms energy: -151.929059 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.988444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351973 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.140829 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230605 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -163.755307 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.930797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127165 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.280 local terms energy: -147.926166 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -574.014053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219998 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.000 local terms energy: -155.656053 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -539.942984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.304147 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.854 local terms energy: -126.794593 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -506.456324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057472 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -141.095 Base-Backbone interact. energy: 1.795 local terms energy: -127.312345 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -521.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.149894 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -146.279 Base-Backbone interact. energy: 2.640 local terms energy: -124.825573 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -40.809 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -498.535238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.265713 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -139.001 Base-Backbone interact. energy: -1.017 local terms energy: -113.956549 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.522783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892974 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.000 local terms energy: -156.933998 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -47.694 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.046782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163307 (E_RNA) where: Base-Base interactions energy: -444.925 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.074 local terms energy: -157.164751 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.073 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.158370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239897 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.002 local terms energy: -144.399460 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -584.324254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370477 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.002 local terms energy: -156.018588 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.921269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270146 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.000 local terms energy: -162.160060 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -573.359890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676345 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.002 local terms energy: -160.820036 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -526.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327601 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.770 local terms energy: -128.179087 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -526.204570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.204570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797829 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -143.900 Base-Backbone interact. energy: 0.308 local terms energy: -143.046863 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -518.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115494 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -129.338 Base-Backbone interact. energy: 0.547 local terms energy: -138.600662 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -492.490895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.490895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329526 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.682 local terms energy: -127.811117 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097908 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.005 local terms energy: -168.750211 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.197 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.871706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041445 (E_RNA) where: Base-Base interactions energy: -447.034 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.000 local terms energy: -152.006795 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -46.720 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -575.288585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693732 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.002 local terms energy: -145.357205 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -572.997437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.997437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336973 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.001 local terms energy: -148.600569 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.332 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818138 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.003 local terms energy: -156.829225 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -573.245868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402383 (E_RNA) where: Base-Base interactions energy: -424.126 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.242 local terms energy: -150.418757 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -523.572293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325815 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.793 local terms energy: -124.882461 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -519.047731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455665 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.555 local terms energy: -124.572522 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -495.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837494 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -138.474 Base-Backbone interact. energy: 0.422 local terms energy: -132.098645 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -500.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.413194 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -143.303 Base-Backbone interact. energy: 0.226 local terms energy: -135.273489 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -602.002046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487675 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.000 local terms energy: -154.452771 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.024 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -588.061811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446459 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -148.498708 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.630 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: 469 Temperature: 1.000000 Total energy: -579.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750047 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.002 local terms energy: -146.864514 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -591.225321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659458 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.006 local terms energy: -156.236951 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.254 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -571.732624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884184 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.002 local terms energy: -150.048962 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -588.887865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184489 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.801565 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -533.376830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685285 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -151.033 Base-Backbone interact. energy: 1.398 local terms energy: -139.200612 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -521.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.767660 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -141.031 Base-Backbone interact. energy: 3.423 local terms energy: -132.826490 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.615316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345811 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -137.204 Base-Backbone interact. energy: 1.276 local terms energy: -143.291020 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -497.230926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637102 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -137.209 Base-Backbone interact. energy: -1.075 local terms energy: -124.459412 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 5.406 (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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -602.875115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000334 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.000 local terms energy: -165.211736 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -591.997205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195222 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.156 local terms energy: -171.857444 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -49.436 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -593.743184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744627 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.905566 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -577.033034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265423 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.001 local terms energy: -154.510138 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.951 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -574.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100023 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.010 local terms energy: -155.611008 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -552.555489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811028 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.011 local terms energy: -145.050189 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -524.105374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027924 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -140.904 Base-Backbone interact. energy: 2.381 local terms energy: -130.148989 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -43.674 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -530.274316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926917 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -149.302 Base-Backbone interact. energy: -2.005 local terms energy: -122.145551 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -521.447835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997276 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -149.943 Base-Backbone interact. energy: 0.399 local terms energy: -144.033112 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -496.685591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646186 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -137.981 Base-Backbone interact. energy: -1.330 local terms energy: -127.923941 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.146201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.375605 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -167.213826 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -602.722096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916792 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.056 local terms energy: -167.090150 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -600.642936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913657 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.000 local terms energy: -156.071202 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -587.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360234 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.244 local terms energy: -153.720905 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.836635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125383 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.002 local terms energy: -154.731535 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -534.134865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953388 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.415 local terms energy: -137.553776 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -36.777 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -551.108003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474488 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.450 local terms energy: -146.507466 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.711 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -507.553231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.341065 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.136 local terms energy: -135.459094 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -517.229752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940937 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.712 local terms energy: -125.158524 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -499.474006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767312 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.792 local terms energy: -133.696710 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -607.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.587361 (E_RNA) where: Base-Base interactions energy: -442.590 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.016 local terms energy: -165.425865 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.746472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.021724 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.361095 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.191 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -589.823045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850398 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.002 local terms energy: -161.008727 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.250 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -594.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952561 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.356 local terms energy: -163.700280 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -580.808650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595530 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -149.856789 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -533.857623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.857623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241892 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.188 local terms energy: -132.276625 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -553.266725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029518 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.005 local terms energy: -133.104353 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -46.929 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -509.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142520 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -145.193 Base-Backbone interact. energy: 0.503 local terms energy: -126.017400 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -520.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.187078 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.875 local terms energy: -123.353280 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -490.639833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.639833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.821171 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -132.841 Base-Backbone interact. energy: -1.136 local terms energy: -135.013463 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 4.181 (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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -606.499265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003823 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -171.274030 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -52.341 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -598.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858528 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.000 local terms energy: -154.280399 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -592.879049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002511 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.001 local terms energy: -161.996873 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -585.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014703 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.593 local terms energy: -152.487116 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.041 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -578.016888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458324 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.575 local terms energy: -152.258490 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -560.173875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808995 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.004 local terms energy: -134.754831 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -527.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354823 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -144.558 Base-Backbone interact. energy: 0.238 local terms energy: -138.373309 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -535.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599770 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.904 local terms energy: -150.033945 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -513.002910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599450 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -141.983 Base-Backbone interact. energy: 1.883 local terms energy: -122.504381 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.690 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -494.611162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774206 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -138.289 Base-Backbone interact. energy: 0.025 local terms energy: -126.991542 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 4.163 (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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -606.593002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895075 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.122 local terms energy: -161.727261 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.923 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: 474 Temperature: 0.950000 Total energy: -601.316630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642577 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -163.440497 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -591.472303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851567 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.000 local terms energy: -159.399165 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.110 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -584.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100905 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.002 local terms energy: -163.667507 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -580.107436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200612 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -142.157566 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -559.778293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301184 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.001 local terms energy: -136.159546 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -48.338 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -522.494897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146673 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.068 local terms energy: -133.367463 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -529.266251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.710778 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.773 local terms energy: -129.399152 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -493.959071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953626 (E_RNA) where: Base-Base interactions energy: -368.101 where: short stacking energy: -134.830 Base-Backbone interact. energy: 1.667 local terms energy: -129.519173 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -34.428 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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -498.096283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216813 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -131.400 Base-Backbone interact. energy: 1.967 local terms energy: -141.285689 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663208 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.279 local terms energy: -168.106825 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.947 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -593.878780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066462 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.044 local terms energy: -159.613097 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -587.330083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749360 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -147.286295 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.468 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.702976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867219 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.002 local terms energy: -154.928807 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -588.985430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250581 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.122 local terms energy: -171.179346 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -567.913263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124981 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.001 local terms energy: -145.950287 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -544.619909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.619909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159952 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -145.892 Base-Backbone interact. energy: 4.084 local terms energy: -137.459277 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -532.070403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.811564 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.114 local terms energy: -132.044752 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -489.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.955036 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -135.544 Base-Backbone interact. energy: 0.776 local terms energy: -110.452697 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -509.162814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.162814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847084 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -144.673 Base-Backbone interact. energy: 0.408 local terms energy: -126.617651 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.625 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.425470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667208 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -174.596751 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -591.367807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719407 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.003 local terms energy: -153.927118 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.542 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -591.190583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.190583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.247048 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.123 local terms energy: -152.895258 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -577.162252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490018 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.014 local terms energy: -151.154891 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -570.236418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.464556 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.490965 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.703 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.168894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330900 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.239 local terms energy: -145.250352 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -527.218877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.493128 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -144.136 Base-Backbone interact. energy: -1.277 local terms energy: -133.147395 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -533.550295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896940 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -141.562 Base-Backbone interact. energy: 1.229 local terms energy: -135.715816 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -516.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386421 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.304 local terms energy: -122.985779 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.010 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -487.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739610 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -127.727 Base-Backbone interact. energy: 1.393 local terms energy: -123.176781 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.284 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -607.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817789 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.197 local terms energy: -165.129606 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.747 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -588.632130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358988 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.197 local terms energy: -153.009731 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -590.011559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354853 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.000 local terms energy: -154.737702 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.627 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.255485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.255485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654420 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.004 local terms energy: -143.925820 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -50.041 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: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704183 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.292 local terms energy: -148.993357 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -565.989818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505562 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.008 local terms energy: -150.305198 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -47.829 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -529.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849793 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.754 local terms energy: -128.249848 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -36.941 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -527.881463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675641 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.295 local terms energy: -136.069279 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -516.679036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231899 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -146.301 Base-Backbone interact. energy: 2.083 local terms energy: -121.739310 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -38.616 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -508.803336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.803336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917754 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -142.158 Base-Backbone interact. energy: 4.434 local terms energy: -128.436804 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.589811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802683 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -170.238 Base-Backbone interact. energy: 0.268 local terms energy: -162.198670 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.898268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462597 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.000 local terms energy: -167.657839 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.483 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: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.490296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.490296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971299 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -153.999022 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -590.077197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788135 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.258 local terms energy: -162.483458 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.159 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -580.698735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848934 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.150 local terms energy: -154.188423 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.885 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: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -568.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726026 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.001 local terms energy: -149.011859 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.387 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -531.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433578 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.076 local terms energy: -135.603492 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -39.136 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -510.550399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318412 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -135.763 Base-Backbone interact. energy: 1.004 local terms energy: -131.788562 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -490.503239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.503239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638154 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -135.003 Base-Backbone interact. energy: 1.355 local terms energy: -118.617455 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.734 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -488.575937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535499 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -134.684 Base-Backbone interact. energy: 0.643 local terms energy: -118.528737 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -603.398881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411197 (E_RNA) where: Base-Base interactions energy: -441.687 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -163.943529 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.099663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134053 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.043 local terms energy: -155.687038 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -588.815166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329147 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.004 local terms energy: -151.216214 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.186 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -589.714197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100390 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.002 local terms energy: -150.381652 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -52.184 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -575.464147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687494 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.204 local terms energy: -154.349490 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -545.524187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229707 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -152.323 Base-Backbone interact. energy: 1.142 local terms energy: -142.786312 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -567.272009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461832 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.880496 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.855 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -510.010792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856313 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -138.823 Base-Backbone interact. energy: 0.414 local terms energy: -129.497229 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -38.162 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -497.209811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.209811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196355 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -134.785 Base-Backbone interact. energy: -1.396 local terms energy: -133.485291 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 3.987 (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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -507.371080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330844 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.424 local terms energy: -122.844796 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -607.721490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038291 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.000 local terms energy: -169.202646 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552201 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.006 local terms energy: -165.282199 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -587.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103982 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -163.835424 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -580.833981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458912 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.046 local terms energy: -151.273382 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.583 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -584.028485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497982 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.001 local terms energy: -142.712821 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -535.989219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136691 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -148.533 Base-Backbone interact. energy: 4.514 local terms energy: -144.889011 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -561.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990194 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.002 local terms energy: -143.880966 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -522.619912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938363 (E_RNA) where: Base-Base interactions energy: -392.950 where: short stacking energy: -150.195 Base-Backbone interact. energy: 2.422 local terms energy: -134.420330 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -495.727661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879372 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -137.878 Base-Backbone interact. energy: 0.393 local terms energy: -129.396229 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 5.152 (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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -494.584458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300277 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -132.398 Base-Backbone interact. energy: 1.899 local terms energy: -125.651282 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -602.996890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.996890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292752 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.000 local terms energy: -163.945265 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.696 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -593.216773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327731 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.159 local terms energy: -163.046336 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.696850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261325 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -163.232054 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.846 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.035639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433576 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.167 local terms energy: -159.450205 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.842 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -570.300745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356833 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.007 local terms energy: -146.599824 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.388099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867477 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -153.212379 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -538.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531881 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.500 local terms energy: -144.726735 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -41.351 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -516.924335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643502 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.609 local terms energy: -136.468711 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -39.938 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: 481 Temperature: 1.300000 Total energy: -507.418062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.418062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347809 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.232 local terms energy: -131.294303 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -497.454864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.454864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770479 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.413 local terms energy: -130.202644 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -601.430968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793911 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.408843 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.363 (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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -614.200647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.200647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367151 (E_RNA) where: Base-Base interactions energy: -452.006 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.002 local terms energy: -162.359818 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.436 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: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -592.874311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048547 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.307 local terms energy: -165.031735 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -588.501026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726717 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.000 local terms energy: -150.582247 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.887 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -566.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383216 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.008 local terms energy: -144.032537 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -48.143 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -571.400569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786928 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.009 local terms energy: -150.386550 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -503.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.725100 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.097 local terms energy: -128.442372 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -536.136891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.136891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035835 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -147.804 Base-Backbone interact. energy: 3.480 local terms energy: -143.973228 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -506.327875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602214 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -132.103 Base-Backbone interact. energy: 0.612 local terms energy: -136.034651 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -494.298723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.523591 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -136.604 Base-Backbone interact. energy: 1.610 local terms energy: -126.336980 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 1.225 (S_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: 483 Temperature: 0.900000 Total energy: -602.311386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746612 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.161 local terms energy: -160.062503 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.599 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: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -604.919477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032797 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.002 local terms energy: -165.449272 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.041869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402597 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -162.393 Base-Backbone interact. energy: 0.658 local terms energy: -165.670289 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.024 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -594.702613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068533 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.000 local terms energy: -164.450836 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -572.514209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589241 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.005 local terms energy: -153.072412 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.250922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365969 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.608 local terms energy: -150.117494 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -510.076990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.076990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624651 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -131.346 Base-Backbone interact. energy: 0.456 local terms energy: -132.974005 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -521.296876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566066 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.594 local terms energy: -132.259327 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -40.841 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -533.913028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.913028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138531 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -154.009 Base-Backbone interact. energy: 3.638 local terms energy: -133.054389 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -487.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.380108 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -134.138 Base-Backbone interact. energy: -1.663 local terms energy: -117.614420 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946669 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.002 local terms energy: -161.817795 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.879571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085208 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.002 local terms energy: -161.557238 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.710611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022703 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.003 local terms energy: -160.459309 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -587.712614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900569 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -157.431802 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.480 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -569.953061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257149 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.020 local terms energy: -154.310854 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -560.646733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183459 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.004 local terms energy: -152.103400 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -45.886 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -517.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100296 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -146.787 Base-Backbone interact. energy: 1.065 local terms energy: -132.815996 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.789 (S_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: 484 Temperature: 1.250000 Total energy: -502.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020789 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.217 local terms energy: -133.766233 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -533.742581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.742581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448518 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.866 local terms energy: -140.548642 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -477.279409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.076157 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.065 local terms energy: -123.505919 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.094 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.385325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433835 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.290 local terms energy: -158.248720 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -596.404677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606413 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.290 local terms energy: -162.932718 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -590.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496906 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.703 local terms energy: -152.270611 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.025 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -590.246957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692550 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.363 local terms energy: -159.664943 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -568.874637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079871 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.799053 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -543.649520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057513 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.278 local terms energy: -133.553079 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -41.344 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -552.143510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484828 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.087 local terms energy: -146.763478 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -44.060 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -524.569437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428502 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -143.304 Base-Backbone interact. energy: 0.654 local terms energy: -124.983376 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -41.961 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: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -497.474299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947946 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -138.748 Base-Backbone interact. energy: 4.603 local terms energy: -137.548325 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -508.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058973 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.915 local terms energy: -125.990216 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 3.852 (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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.768192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.768192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898737 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.006 local terms energy: -166.121213 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.562 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -594.568415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873489 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.291 local terms energy: -159.332198 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -589.528877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754251 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.577 local terms energy: -158.357724 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.182 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -592.871313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596581 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.241 local terms energy: -159.993363 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -564.721579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013328 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.516 local terms energy: -142.413759 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -559.118045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564373 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.007 local terms energy: -143.194983 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -547.422139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230058 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.048 local terms energy: -150.757491 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -522.998151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373387 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -147.593 Base-Backbone interact. energy: -1.224 local terms energy: -132.557913 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -38.561 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -499.312532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.344723 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.174 local terms energy: -127.303072 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -490.648191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.648191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.337271 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -141.849 Base-Backbone interact. energy: 1.319 local terms energy: -112.980034 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.797 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.316033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.316033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848089 (E_RNA) where: Base-Base interactions energy: -445.854 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.010 local terms energy: -164.020324 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -600.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195280 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.136 local terms energy: -167.650358 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -582.870260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.089732 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.156 local terms energy: -150.782907 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760350 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.007 local terms energy: -149.895003 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.718 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -543.495207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445176 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -151.202 Base-Backbone interact. energy: 2.550 local terms energy: -144.260532 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -555.044335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539628 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.128 local terms energy: -144.665021 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -45.381 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -549.371643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915510 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.215 local terms energy: -130.962085 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -520.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683104 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.358 local terms energy: -134.486409 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -517.246303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070293 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -140.340 Base-Backbone interact. energy: 3.159 local terms energy: -128.425399 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -507.749106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.812469 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -137.524 Base-Backbone interact. energy: 1.149 local terms energy: -131.698037 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.918951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234266 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.003 local terms energy: -158.147251 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -51.461 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.867764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327922 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.002 local terms energy: -160.284383 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -589.649702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043505 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.007 local terms energy: -156.216057 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.253 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -582.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234481 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.009 local terms energy: -156.405157 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -544.038051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.038051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557059 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -142.095 Base-Backbone interact. energy: -2.905 local terms energy: -149.904902 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -567.394135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135230 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.001 local terms energy: -150.307091 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -529.648412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004675 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.534 local terms energy: -137.366916 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.332 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -561.619250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928512 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.003 local terms energy: -150.202973 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -497.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602515 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.180 local terms energy: -130.165444 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.549 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -494.199197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262305 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.206 local terms energy: -119.321395 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.063 (S_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: 489 Temperature: 0.900000 Total energy: -606.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991554 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.003 local terms energy: -161.687664 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -589.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118016 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.293 local terms energy: -150.678150 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.041 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -591.095000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373596 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.012 local terms energy: -159.413450 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.762 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -584.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690040 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -156.416136 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -532.258189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.148138 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -149.420 Base-Backbone interact. energy: -1.636 local terms energy: -146.933766 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -547.732327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054857 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.031 local terms energy: -145.378669 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -42.188 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: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -544.070245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667618 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -146.820 Base-Backbone interact. energy: 0.122 local terms energy: -145.390288 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.597 (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: 489 Temperature: 1.250000 Total energy: -499.567955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510354 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.339 local terms energy: -130.749823 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.942 (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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -554.769440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270742 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.489 local terms energy: -148.309262 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -483.568269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.632095 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.168 local terms energy: -136.361968 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -612.037565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.037565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.227608 (E_RNA) where: Base-Base interactions energy: -449.674 where: short stacking energy: -172.327 Base-Backbone interact. energy: 0.950 local terms energy: -163.503539 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.858 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -593.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.208034 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.002 local terms energy: -158.250940 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.123513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463209 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.178 local terms energy: -159.160234 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.370 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -582.344460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786384 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.041 local terms energy: -150.582225 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -573.217925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538762 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.184 local terms energy: -152.616115 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.285 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -541.780127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259348 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.357 local terms energy: -138.338497 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -531.832360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280526 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.906 local terms energy: -136.217829 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -513.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093220 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.723 local terms energy: -134.034812 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.335 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -551.267874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.017288 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.053 local terms energy: -143.545079 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -48.369 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -503.887576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.887576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404445 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -141.187 Base-Backbone interact. energy: -1.345 local terms energy: -132.987228 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.108351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240177 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.240 local terms energy: -172.323148 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -604.980895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.980895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.079562 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.243 local terms energy: -164.443842 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.683220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822434 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.007 local terms energy: -150.024969 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.169 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -599.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624130 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.005 local terms energy: -157.841928 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.735793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766148 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.005 local terms energy: -154.819693 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -540.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541521 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.370 local terms energy: -133.920131 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -510.965157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.965157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.887952 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -142.374 Base-Backbone interact. energy: 2.300 local terms energy: -130.545428 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.643 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -560.469326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.666122 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.001 local terms energy: -140.478403 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -504.630712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089970 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.751 local terms energy: -129.070056 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -474.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.397471 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -123.002 Base-Backbone interact. energy: 1.665 local terms energy: -122.189179 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -602.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226451 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.006 local terms energy: -163.426430 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.323 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -600.654404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878161 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.002 local terms energy: -161.945753 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -601.287473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348593 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.002 local terms energy: -160.085184 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -582.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305233 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -163.080075 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -549.979343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314903 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.780 local terms energy: -139.897780 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -571.527947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134480 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.000 local terms energy: -149.659276 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -570.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773988 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.280 local terms energy: -152.774098 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -518.075715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930759 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.334 local terms energy: -129.952103 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -507.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.822170 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.545 local terms energy: -122.261358 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.235 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -480.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.420204 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -135.751 Base-Backbone interact. energy: 4.149 local terms energy: -122.140536 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -602.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514756 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.766534 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.915908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266394 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.002 local terms energy: -157.947160 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -594.526245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.681261 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.009 local terms energy: -158.619590 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.448 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -584.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.948178 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.013 local terms energy: -158.456718 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -539.654324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326131 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -146.138 Base-Backbone interact. energy: 3.977 local terms energy: -140.318969 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 1.672 (S_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: 493 Temperature: 1.150000 Total energy: -584.093301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204341 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.608 local terms energy: -153.222196 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -565.559406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794930 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.005 local terms energy: -147.694467 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.513 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -528.138089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.138089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754356 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -147.979 Base-Backbone interact. energy: 1.365 local terms energy: -139.663500 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.885 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -500.739248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.739248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691480 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -135.759 Base-Backbone interact. energy: 1.057 local terms energy: -126.657892 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.850 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -489.293585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856537 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -133.388 Base-Backbone interact. energy: 1.033 local terms energy: -124.735837 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -604.348446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457190 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.000 local terms energy: -162.771413 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -598.903798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070056 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.009 local terms energy: -159.681899 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -598.885745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160312 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.001 local terms energy: -171.200612 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.597254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762132 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.014 local terms energy: -167.602824 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -585.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563519 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -160.995975 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -546.751477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478296 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -152.897 Base-Backbone interact. energy: 0.073 local terms energy: -137.443070 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -573.798830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442394 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.043 local terms energy: -156.927327 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -523.991060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865859 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -138.750 Base-Backbone interact. energy: -1.368 local terms energy: -136.929047 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -488.263100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.263100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177939 (E_RNA) where: Base-Base interactions energy: -360.917 where: short stacking energy: -125.687 Base-Backbone interact. energy: 0.984 local terms energy: -129.244536 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -505.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553464 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -138.446 Base-Backbone interact. energy: 0.542 local terms energy: -128.704817 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.465 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -606.806845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193818 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.157 local terms energy: -167.027007 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.356 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: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -596.379915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761700 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.763 local terms energy: -167.081778 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -598.202920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631264 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.044 local terms energy: -164.143206 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.703 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -582.010015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342259 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.060 local terms energy: -157.001461 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.679 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -575.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798457 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.215 local terms energy: -149.767072 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -573.321224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052886 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -163.822 Base-Backbone interact. energy: 0.241 local terms energy: -148.726696 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -535.451515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.451515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781333 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -143.912 Base-Backbone interact. energy: -1.298 local terms energy: -136.705395 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -510.794949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199620 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -139.693 Base-Backbone interact. energy: 3.602 local terms energy: -122.333433 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -502.169100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477005 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -138.018 Base-Backbone interact. energy: -1.341 local terms energy: -126.224032 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -488.707849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.707849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.043961 (E_RNA) where: Base-Base interactions energy: -371.418 where: short stacking energy: -132.359 Base-Backbone interact. energy: 3.290 local terms energy: -120.915886 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -612.132216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.132216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510794 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.001 local terms energy: -170.222316 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.526216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760501 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.301 local terms energy: -161.923697 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -586.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233233 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.385 local terms energy: -153.761970 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -595.911476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189071 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.668 local terms energy: -158.273986 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.073 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -574.150112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593809 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.001 local terms energy: -147.940813 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.052 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -574.237555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505276 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.165 local terms energy: -145.773456 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.177 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -543.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126753 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -154.590 Base-Backbone interact. energy: 1.399 local terms energy: -130.746486 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -502.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605988 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -139.993 Base-Backbone interact. energy: -1.310 local terms energy: -131.140064 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -39.993 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: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -507.186421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336587 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -142.912 Base-Backbone interact. energy: 1.251 local terms energy: -127.861174 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -474.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.634515 (E_RNA) where: Base-Base interactions energy: -349.397 where: short stacking energy: -123.460 Base-Backbone interact. energy: -1.522 local terms energy: -125.811491 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -601.930621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178455 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.008 local terms energy: -168.117064 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -603.013902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202648 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.003 local terms energy: -161.901983 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.030922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356573 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.047 local terms energy: -170.960931 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.150 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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -590.248808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481633 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.042 local terms energy: -157.237161 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.963 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: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.704265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845493 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.002 local terms energy: -146.273994 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -577.799444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285956 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.005 local terms energy: -159.764971 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -553.823513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975018 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.677 local terms energy: -151.288797 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -40.175 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -518.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.714094 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.496 local terms energy: -142.273420 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -510.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647051 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -137.945 Base-Backbone interact. energy: 1.866 local terms energy: -128.276035 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.994 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -478.503203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.503203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.454959 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -131.906 Base-Backbone interact. energy: -1.248 local terms energy: -123.950792 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 1.952 (S_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: 498 Temperature: 0.900000 Total energy: -603.051293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143747 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.321 local terms energy: -159.763850 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -599.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947233 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -158.630682 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.885 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -594.271386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365096 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.007 local terms energy: -157.482268 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.520 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: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -591.705881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865384 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.007 local terms energy: -158.713377 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.046 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -583.083681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524999 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.001 local terms energy: -152.873989 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -571.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589349 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.024 local terms energy: -153.781800 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -526.508736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125837 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -141.003 Base-Backbone interact. energy: 0.958 local terms energy: -132.493164 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.131 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -521.318971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.318971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.177416 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -132.787 Base-Backbone interact. energy: -1.141 local terms energy: -139.594435 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.232 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -511.800127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505385 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.290 local terms energy: -129.876492 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -494.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712567 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -140.747 Base-Backbone interact. energy: 1.613 local terms energy: -125.446270 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 1.119 (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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -610.691435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934783 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.000 local terms energy: -169.040287 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -592.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940745 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.003 local terms energy: -163.398284 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.299 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: 499 Temperature: 1.000000 Total energy: -598.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896620 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.006 local terms energy: -157.591087 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -588.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802217 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.785 local terms energy: -158.250940 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -582.227773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661197 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.002 local terms energy: -167.265502 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -580.862807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.862807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490071 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.280 local terms energy: -154.174350 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.835 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -535.618278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307081 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -150.676 Base-Backbone interact. energy: 0.524 local terms energy: -137.173517 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -531.203102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098809 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.896 local terms energy: -136.053130 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -39.008 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -511.774994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644051 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.142 local terms energy: -125.212270 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -38.555 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: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -491.341976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.751544 (E_RNA) where: Base-Base interactions energy: -375.988 where: short stacking energy: -143.204 Base-Backbone interact. energy: 3.345 local terms energy: -124.109217 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -594.768115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037264 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.498 local terms energy: -160.434585 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -601.253704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393121 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -166.038974 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -594.234932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463709 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.164 local terms energy: -161.621374 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.012 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -588.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549381 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.001 local terms energy: -158.279700 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.134 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.468303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724819 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -150.835722 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -580.883737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584184 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.613641 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -535.848583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836129 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -145.830 Base-Backbone interact. energy: 0.818 local terms energy: -146.686600 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -517.622995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.108456 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -146.959 Base-Backbone interact. energy: 0.833 local terms energy: -137.057721 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -42.659 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: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -500.331803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108515 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -131.996 Base-Backbone interact. energy: 0.495 local terms energy: -129.835032 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -500.424773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.424773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915379 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -140.480 Base-Backbone interact. energy: 0.475 local terms energy: -128.577580 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 2.491 (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: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -598.841166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197640 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -168.062 Base-Backbone interact. energy: -1.045 local terms energy: -161.076212 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.114 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -597.299946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428767 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.290 local terms energy: -160.035870 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -595.768354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015023 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.004 local terms energy: -158.515815 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -580.215844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643872 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -150.772646 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.780 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: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -579.200031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854620 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.010 local terms energy: -154.635475 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -580.738526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092349 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.062 local terms energy: -158.911702 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -528.647021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397876 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -153.416 Base-Backbone interact. energy: 0.474 local terms energy: -132.179646 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.644 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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -515.138029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.575173 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.627 local terms energy: -128.916703 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -503.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564373 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -133.005 Base-Backbone interact. energy: 0.077 local terms energy: -138.276215 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -38.335 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: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -502.572503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.572503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.958783 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -135.364 Base-Backbone interact. energy: 1.984 local terms energy: -127.537649 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14010144 moves confirmed later: 14206959 all moves confirmed: 28217103 percent of confirmed moves: 3.527138 current total energy: -563.292213 recalc. total energy: -563.292213 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13859919 moves confirmed later: 14049704 all moves confirmed: 27909623 percent of confirmed moves: 3.488703 current total energy: -580.772677 recalc. total energy: -580.772677 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13894901 moves confirmed later: 14084396 all moves confirmed: 27979297 percent of confirmed moves: 3.497412 current total energy: -546.008431 recalc. total energy: -546.008431 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14039685 moves confirmed later: 14231818 all moves confirmed: 28271503 percent of confirmed moves: 3.533938 current total energy: -547.518472 recalc. total energy: -547.518472 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14514347 moves confirmed later: 14716292 all moves confirmed: 29230639 percent of confirmed moves: 3.653830 current total energy: -546.573017 recalc. total energy: -546.573017 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13895537 moves confirmed later: 14096474 all moves confirmed: 27992011 percent of confirmed moves: 3.499001 current total energy: -518.944152 recalc. total energy: -518.944152 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15474013 moves confirmed later: 15709755 all moves confirmed: 31183768 percent of confirmed moves: 3.897971 current total energy: -485.024459 recalc. total energy: -485.024459 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15980889 moves confirmed later: 16223875 all moves confirmed: 32204764 percent of confirmed moves: 4.025595 current total energy: -482.035060 recalc. total energy: -482.035060 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15454174 moves confirmed later: 15688447 all moves confirmed: 31142621 percent of confirmed moves: 3.892828 current total energy: -447.506619 recalc. total energy: -447.506619 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15887303 moves confirmed later: 16117537 all moves confirmed: 32004840 percent of confirmed moves: 4.000605 current total energy: -416.114695 recalc. total energy: -416.114695 out arg RESULTS//1/ID_70-c81f4b2f_01 Time of doing 8000000 iterations: 7934.195 seconds